Vaccine Lab / Alfa Chemistry
1,2-Dihexanoyl-sn-glycero-3-phosphoethanolamine

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

Catalog Number ACM96893060
CAS 96893-06-0
Synonyms PE(6:0/6:0)
IUPAC Name (2R)-3-(((2-Aminoethoxy)(hydroxy)phosphoryl)oxy)propane-1,2-diyl dihexanoate
Molecular Weight 411.4
Molecular Formula C17H34NO8P
Canonical SMILES CCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCC
InChI InChI=1S/C17H34NO8P/c1-3-5-7-9-16(19)23-13-15(26-17(20)10-8-6-4-2)14-25-27(21,22)24-12-11-18/h15H,3-14,18H2,1-2H3,(H,21,22)/t15-/m1/s1
InChI Key PELYUHWUVHDSSU-OAHLLOKOSA-N
Purity 99%+
Complexity 460
Covalently-Bonded Unit Count 1
Defined Atom Stereocenter Count 1
Exact Mass 411.20220404
Heavy Atom Count 27
Hydrogen Bond Acceptor Count 9
Hydrogen Bond Donor Count 2
Isomeric SMILES CCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC
Monoisotopic Mass 411.20220404
Physical State Liquid
Rotatable Bond Count 19
Storage Conditions -20 °C
Topological Polar Surface Area 134 Ų
Knowledge & Learning Case Study Q&A

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

The molecular formula is C17H34NO8P.

What is the molecular weight of 1,2-Dihexanoyl-sn-glycero-3-phosphoethanolamine?

The molecular weight is 411.4 g/mol.

What is the InChIKey of 1,2-Dihexanoyl-sn-glycero-3-phosphoethanolamine?

The InChIKey is PELYUHWUVHDSSU-OAHLLOKOSA-N.

How many defined atom stereocenters are there in 1,2-Dihexanoyl-sn-glycero-3-phosphoethanolamine?

There is 1 defined atom stereocenter.

What is the topological polar surface area of 1,2-Dihexanoyl-sn-glycero-3-phosphoethanolamine?

The topological polar surface area is 134.

What are some synonyms for 1,2-Dihexanoyl-sn-glycero-3-phosphoethanolamine?

Some synonyms include PE(6:0/6:0), DHPDE, and phosphatidylethanolamine 6:0/6:0.

How many hydrogen bond acceptor counts are there in 1,2-Dihexanoyl-sn-glycero-3-phosphoethanolamine?

There are 9 hydrogen bond acceptors.

What is the computed xLogP3 value for 1,2-Dihexanoyl-sn-glycero-3-phosphoethanolamine?

The xLogP3 value is -0.6.

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

The Canonical SMILES is CCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCC.

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

The exact mass is 411.20220404.

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