[2-(2,3-dihydroxypropoxy)-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate

C42H78O7 — CID 89262119

IUPAC[2-(2,3-dihydroxypropoxy)-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OCC(O)CO
InChIInChI=1S/C42H78O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)48-37-40(47-36-39(44)35-43)38-49-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39-40,43-44H,3-16,21-38H2,1-2H3/b19-17-,20-18-
InChIKeyKRLUTAOAFLXWRC-CLFAGFIQSA-N
MW695.08 g/mol
LogP10.89
Rot. Bonds38

About [2-(2,3-dihydroxypropoxy)-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate

[2-(2,3-dihydroxypropoxy)-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate (PubChem CID 89262119) has the molecular formula C42H78O7 and a molecular weight of 695.08 g/mol. Its IUPAC name is [2-(2,3-dihydroxypropoxy)-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[2-(2,3-dihydroxypropoxy)-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
PubChem CID89262119
Molecular FormulaC42H78O7
Molecular Weight695.08 g/mol
Exact Mass694.57
IUPAC Name[2-(2,3-dihydroxypropoxy)-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OCC(O)CO
InChIInChI=1S/C42H78O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)48-37-40(47-36-39(44)35-43)38-49-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39-40,43-44H,3-16,21-38H2,1-2H3/b19-17-,20-18-
InChIKeyKRLUTAOAFLXWRC-CLFAGFIQSA-N
XLogP10.89
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds38
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.08
LogP ≤ 510.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [2-(2,3-dihydroxypropoxy)-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate with MolForge

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Related Compounds

[(2S)-2,3-dihydroxypropyl] (Z)-octadec-11-enoate
CID 53480977
[(2R)-2,3-dihydroxypropyl] octadec-9-enoate
CID 54294271
2,3-dihydroxypropyl (Z)-pentadec-9-enoate
CID 138299634
2,3-dihydroxypropyl (Z)-octadec-9-enoate;phosphane
CID 174809478
[(2R)-2,3-dihydroxypropyl] (Z)-tetradec-9-enoate
CID 53301866
[(2R)-2,3-dihydroxypropyl] octadeca-9,12-dienoate
CID 162909302
[(2S)-2,3-dihydroxypropyl] (5E,9E)-hexacosa-5,9-dienoate
CID 134733630
2,3-dihydroxypropyl (Z)-octadec-9-enoate;hexadecane-1,2-diol
CID 131713685
2,3-dihydroxypropyl (Z)-octadec-9-enoate;octanoic acid
CID 174110095
2,3-dihydroxypropyl (Z)-octadec-9-enoate;propanoic acid
CID 175263022
[(2R)-3-[(2S)-3-[(2S)-2,3-dihydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl] (Z)-octadec-9-enoate
CID 99937659
2,3-dihydroxypropyl (9Z,11E)-octadeca-9,11-dienoate
CID 23654475

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydroxypropoxy)-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?
The IUPAC name of [2-(2,3-dihydroxypropoxy)-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate (CID 89262119) is [2-(2,3-dihydroxypropoxy)-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate.
What is the SMILES notation for [2-(2,3-dihydroxypropoxy)-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?
The canonical SMILES for [2-(2,3-dihydroxypropoxy)-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OCC(O)CO.
What is the InChIKey of [2-(2,3-dihydroxypropoxy)-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?
The InChIKey is KRLUTAOAFLXWRC-CLFAGFIQSA-N. The full InChI is InChI=1S/C42H78O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)48-37-40(47-36-39(44)35-43)38-49-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39-40,43-44H,3-16,21-38H2,1-2H3/b19-17-,20-18-.
What are the key properties of [2-(2,3-dihydroxypropoxy)-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?
[2-(2,3-dihydroxypropoxy)-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate has a molecular weight of 695.08 g/mol, XLogP of 10.89, 38 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydroxypropoxy)-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 89262119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).