[(Z)-octadec-9-enyl] 3-[3-[(Z)-octadec-9-enoxy]-3-oxopropyl]sulfanylpropanoate

C42H78O4S — CID 6436467

IUPAC[(Z)-octadec-9-enyl] 3-[3-[(Z)-octadec-9-enoxy]-3-oxopropyl]sulfanylpropanoate
SMILESCCCCCCCC/C=C\CCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C42H78O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-45-41(43)35-39-47-40-36-42(44)46-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-40H2,1-2H3/b19-17-,20-18-
InChIKeyNTPFJSYVROWMFR-CLFAGFIQSA-N
MW679.15 g/mol
LogP13.66
Rot. Bonds38

About [(Z)-octadec-9-enyl] 3-[3-[(Z)-octadec-9-enoxy]-3-oxopropyl]sulfanylpropanoate

[(Z)-octadec-9-enyl] 3-[3-[(Z)-octadec-9-enoxy]-3-oxopropyl]sulfanylpropanoate (PubChem CID 6436467) has the molecular formula C42H78O4S and a molecular weight of 679.15 g/mol. Its IUPAC name is [(Z)-octadec-9-enyl] 3-[3-[(Z)-octadec-9-enoxy]-3-oxopropyl]sulfanylpropanoate.

Molecular Properties

Compound Name[(Z)-octadec-9-enyl] 3-[3-[(Z)-octadec-9-enoxy]-3-oxopropyl]sulfanylpropanoate
PubChem CID6436467
Molecular FormulaC42H78O4S
Molecular Weight679.15 g/mol
Exact Mass678.56
IUPAC Name[(Z)-octadec-9-enyl] 3-[3-[(Z)-octadec-9-enoxy]-3-oxopropyl]sulfanylpropanoate
SMILESCCCCCCCC/C=C\CCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C42H78O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-45-41(43)35-39-47-40-36-42(44)46-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-40H2,1-2H3/b19-17-,20-18-
InChIKeyNTPFJSYVROWMFR-CLFAGFIQSA-N
XLogP13.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds38
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.15
LogP ≤ 513.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(Z)-octadec-9-enyl] 3-[3-[(Z)-octadec-9-enoxy]-3-oxopropyl]sulfanylpropanoate?
The IUPAC name of [(Z)-octadec-9-enyl] 3-[3-[(Z)-octadec-9-enoxy]-3-oxopropyl]sulfanylpropanoate (CID 6436467) is [(Z)-octadec-9-enyl] 3-[3-[(Z)-octadec-9-enoxy]-3-oxopropyl]sulfanylpropanoate.
What is the SMILES notation for [(Z)-octadec-9-enyl] 3-[3-[(Z)-octadec-9-enoxy]-3-oxopropyl]sulfanylpropanoate?
The canonical SMILES for [(Z)-octadec-9-enyl] 3-[3-[(Z)-octadec-9-enoxy]-3-oxopropyl]sulfanylpropanoate is CCCCCCCC/C=C\CCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of [(Z)-octadec-9-enyl] 3-[3-[(Z)-octadec-9-enoxy]-3-oxopropyl]sulfanylpropanoate?
The InChIKey is NTPFJSYVROWMFR-CLFAGFIQSA-N. The full InChI is InChI=1S/C42H78O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-45-41(43)35-39-47-40-36-42(44)46-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-40H2,1-2H3/b19-17-,20-18-.
What are the key properties of [(Z)-octadec-9-enyl] 3-[3-[(Z)-octadec-9-enoxy]-3-oxopropyl]sulfanylpropanoate?
[(Z)-octadec-9-enyl] 3-[3-[(Z)-octadec-9-enoxy]-3-oxopropyl]sulfanylpropanoate has a molecular weight of 679.15 g/mol, XLogP of 13.66, 38 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-octadec-9-enyl] 3-[3-[(Z)-octadec-9-enoxy]-3-oxopropyl]sulfanylpropanoate is sourced from PubChem (CID 6436467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).