[2-[(Z)-octadec-9-enoyl]oxy-3-sulfanylpropyl] (Z)-octadec-9-enoate

C39H72O4S — CID 20839408

IUPAC[2-[(Z)-octadec-9-enoyl]oxy-3-sulfanylpropyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(CS)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C39H72O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)42-35-37(36-44)43-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,44H,3-16,21-36H2,1-2H3/b19-17-,20-18-
InChIKeyUKOGRBIPECFQHH-CLFAGFIQSA-N
MW637.07 g/mol
LogP12.45
Rot. Bonds34

About [2-[(Z)-octadec-9-enoyl]oxy-3-sulfanylpropyl] (Z)-octadec-9-enoate

[2-[(Z)-octadec-9-enoyl]oxy-3-sulfanylpropyl] (Z)-octadec-9-enoate (PubChem CID 20839408) has the molecular formula C39H72O4S and a molecular weight of 637.07 g/mol. Its IUPAC name is [2-[(Z)-octadec-9-enoyl]oxy-3-sulfanylpropyl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[2-[(Z)-octadec-9-enoyl]oxy-3-sulfanylpropyl] (Z)-octadec-9-enoate
PubChem CID20839408
Molecular FormulaC39H72O4S
Molecular Weight637.07 g/mol
Exact Mass636.52
IUPAC Name[2-[(Z)-octadec-9-enoyl]oxy-3-sulfanylpropyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(CS)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C39H72O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)42-35-37(36-44)43-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,44H,3-16,21-36H2,1-2H3/b19-17-,20-18-
InChIKeyUKOGRBIPECFQHH-CLFAGFIQSA-N
XLogP12.45
TPSA52.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.07
LogP ≤ 512.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [2-[(Z)-octadec-9-enoyl]oxy-3-sulfanylpropyl] (Z)-octadec-9-enoate with MolForge

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Related Compounds

[2-[(Z)-octadec-11-enoyl]oxy-3-tetradecanoyloxypropyl] (Z)-docos-11-enoate
CID 138169888
2,3-bis[[(Z)-heptadec-9-enoyl]oxy]propyl icosanoate
CID 165301718
[3-[(Z)-hexadec-9-enoyl]oxy-2-octadecanoyloxypropyl] (Z)-triacont-19-enoate
CID 165326944
2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl octatriacontanoate
CID 165246594
[2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] octacosanoate
CID 165241185
[(2S)-2-henicosanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] henicosanoate
CID 56936765
[(2S)-3-hexadec-9-enoyloxy-2-octadecanoyloxypropyl] octadecanoate
CID 162822236
2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propyl (Z)-nonadec-9-enoate
CID 165283427
[2-[(Z)-hexacos-15-enoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] nonacosanoate
CID 165265795
[(2S)-1-[(Z)-docos-13-enoyl]oxy-3-hexadecanoyloxypropan-2-yl] tetracosanoate
CID 131755096
[2-hexacosanoyloxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] nonacosanoate
CID 165315716
[3-[(Z)-henicos-11-enoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (Z)-hexacos-15-enoate
CID 165224101

Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-octadec-9-enoyl]oxy-3-sulfanylpropyl] (Z)-octadec-9-enoate?
The IUPAC name of [2-[(Z)-octadec-9-enoyl]oxy-3-sulfanylpropyl] (Z)-octadec-9-enoate (CID 20839408) is [2-[(Z)-octadec-9-enoyl]oxy-3-sulfanylpropyl] (Z)-octadec-9-enoate.
What is the SMILES notation for [2-[(Z)-octadec-9-enoyl]oxy-3-sulfanylpropyl] (Z)-octadec-9-enoate?
The canonical SMILES for [2-[(Z)-octadec-9-enoyl]oxy-3-sulfanylpropyl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(CS)OC(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of [2-[(Z)-octadec-9-enoyl]oxy-3-sulfanylpropyl] (Z)-octadec-9-enoate?
The InChIKey is UKOGRBIPECFQHH-CLFAGFIQSA-N. The full InChI is InChI=1S/C39H72O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)42-35-37(36-44)43-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,44H,3-16,21-36H2,1-2H3/b19-17-,20-18-.
What are the key properties of [2-[(Z)-octadec-9-enoyl]oxy-3-sulfanylpropyl] (Z)-octadec-9-enoate?
[2-[(Z)-octadec-9-enoyl]oxy-3-sulfanylpropyl] (Z)-octadec-9-enoate has a molecular weight of 637.07 g/mol, XLogP of 12.45, 34 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-octadec-9-enoyl]oxy-3-sulfanylpropyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 20839408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).