1,2-O-Dioctadecyl-sn-glycerol

Catalog Number	ACM82188612-1
CAS	82188-61-2
Structure
Synonyms	(S)-2,3-Bis(octadecyloxy)propan-1-ol
IUPAC Name	(2S)-2,3-Dioctadecoxypropan-1-ol
Molecular Weight	597
Molecular Formula	C39H80O3
Canonical SMILES	CCCCCCCCCCCCCCCCCCOCC(CO)OCCCCCCCCCCCCCCCCCC
InChI	InChI=1S/C39H80O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-38-39(37-40)42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-40H,3-38H2,1-2H3/t39-/m0/s1
InChI Key	QEHCYTDFERPPPU-KDXMTYKHSA-N
Melting Point	65-66 °C
Purity	98%+
Complexity	455
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	1
Exact Mass	596.61074641
Heavy Atom Count	42
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
Isomeric SMILES	CCCCCCCCCCCCCCCCCCOC[C@H](CO)OCCCCCCCCCCCCCCCCCC
Monoisotopic Mass	596.61074641
Rotatable Bond Count	38
Storage Conditions	-20 °C
Topological Polar Surface Area	38.7 Ų

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What is the molecular formula of 1,2-O-Dioctadecyl-sn-glycerol?

The molecular formula is C39H80O3.

What is the exact mass of 1,2-O-Dioctadecyl-sn-glycerol?

The exact mass is 596.61074641 g/mol.

How many heavy atoms are present in the chemical structure of 1,2-O-Dioctadecyl-sn-glycerol?

There are 42 heavy atoms.

What is the Canonical SMILES representation of 1,2-O-Dioctadecyl-sn-glycerol?

CCCCCCCCCCCCCCCCCCOCC(CO)OCCCCCCCCCCCCCCCCCC

How many rotatable bonds are present in the structure of 1,2-O-Dioctadecyl-sn-glycerol?

There are 38 rotatable bonds.

What is the IUPAC name of 1,2-O-Dioctadecyl-sn-glycerol?

The IUPAC name is (2S)-2,3-dioctadecoxypropan-1-ol.

Does 1,2-O-Dioctadecyl-sn-glycerol have any defined bond stereocenters?

No, it does not have any defined bond stereocenters.

How many hydrogen bond acceptors are in 1,2-O-Dioctadecyl-sn-glycerol?

There are three hydrogen bond acceptors.

What is the XLogP3 value of 1,2-O-Dioctadecyl-sn-glycerol?

The XLogP3 value is 17.

What is the InChIKey for 1,2-O-Dioctadecyl-sn-glycerol?

The InChIKey is QEHCYTDFERPPPU-KDXMTYKHSA-N.

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