1,2-Dioctanoyl-sn-glycero-3-phosphoethanolamine

Catalog Number	ACM96760440
CAS	96760-44-0
Synonyms	08:0 PE
IUPAC Name	[(2R)-3-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-2-octanoyloxypropyl] octanoate
Molecular Weight	467.5
Molecular Formula	C21H42NO8P
Canonical SMILES	CCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCC
InChI	InChI=1S/C21H42NO8P/c1-3-5-7-9-11-13-20(23)27-17-19(18-29-31(25,26)28-16-15-22)30-21(24)14-12-10-8-6-4-2/h19H,3-18,22H2,1-2H3,(H,25,26)/t19-/m1/s1
InChI Key	UNACBKDVIYEXSL-LJQANCHMSA-N
Purity	99%+
Complexity	518
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	1
Exact Mass	467.2648043
Heavy Atom Count	31
Hydrogen Bond Acceptor Count	9
Hydrogen Bond Donor Count	2
Isomeric SMILES	CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC
Monoisotopic Mass	467.2648043
Physical State	Powder
Rotatable Bond Count	23
Storage Conditions	-20 °C
Topological Polar Surface Area	134 Ų

Knowledge & Learning Case Study Q&A

What is the molecular formula of 1,2-Dioctanoyl-sn-glycero-3-phosphoethanolamine?

The molecular formula is C21H42NO8P.

What is the exact mass of 1,2-Dioctanoyl-sn-glycero-3-phosphoethanolamine?

The exact mass is 467.26480430.

What is the IUPAC Name of 1,2-Dioctanoyl-sn-glycero-3-phosphoethanolamine?

The IUPAC Name is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octanoyloxypropyl] octanoate.

How many hydrogen bond acceptor count does 1,2-Dioctanoyl-sn-glycero-3-phosphoethanolamine have?

It has 9 hydrogen bond acceptor count.

What is the Canonical SMILES of 1,2-Dioctanoyl-sn-glycero-3-phosphoethanolamine?

The Canonical SMILES is CCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCC.

What is the Computed Properties Rotatable Bond Count of 1,2-Dioctanoyl-sn-glycero-3-phosphoethanolamine?

The Computed Properties Rotatable Bond Count is 23.

What is the Computed Properties Topological Polar Surface Area of 1,2-Dioctanoyl-sn-glycero-3-phosphoethanolamine?

The Topological Polar Surface Area is 134.

What is the Depositor-Supplied Synonym for 1,2-Dioctanoyl-sn-glycero-3-phosphoethanolamine with the CAS number 96760-44-0?

The synonym is PE(8:0/8:0).

What is the InChI Key for 1,2-Dioctanoyl-sn-glycero-3-phosphoethanolamine?

The InChI Key is UNACBKDVIYEXSL-LJQANCHMSA-N.

What is the Isomeric SMILES of 1,2-Dioctanoyl-sn-glycero-3-phosphoethanolamine?

The Isomeric SMILES is CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC.

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