4-[3-[(Z)-octadec-9-enoyl]oxyoxiran-2-yl]butyl (Z)-octadec-9-enoate

C42H76O5 — CID 172876509

IUPAC4-[3-[(Z)-octadec-9-enoyl]oxyoxiran-2-yl]butyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCCCC1OC1OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C42H76O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-40(43)45-38-34-33-35-39-42(46-39)47-41(44)37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39,42H,3-16,21-38H2,1-2H3/b19-17-,20-18-
InChIKeyPTPVXZVNKVEYEW-CLFAGFIQSA-N
MW661.07 g/mol
LogP13.04
Rot. Bonds36

About 4-[3-[(Z)-octadec-9-enoyl]oxyoxiran-2-yl]butyl (Z)-octadec-9-enoate

4-[3-[(Z)-octadec-9-enoyl]oxyoxiran-2-yl]butyl (Z)-octadec-9-enoate (PubChem CID 172876509) has the molecular formula C42H76O5 and a molecular weight of 661.07 g/mol. Its IUPAC name is 4-[3-[(Z)-octadec-9-enoyl]oxyoxiran-2-yl]butyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name4-[3-[(Z)-octadec-9-enoyl]oxyoxiran-2-yl]butyl (Z)-octadec-9-enoate
PubChem CID172876509
Molecular FormulaC42H76O5
Molecular Weight661.07 g/mol
Exact Mass660.57
IUPAC Name4-[3-[(Z)-octadec-9-enoyl]oxyoxiran-2-yl]butyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCCCC1OC1OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C42H76O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-40(43)45-38-34-33-35-39-42(46-39)47-41(44)37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39,42H,3-16,21-38H2,1-2H3/b19-17-,20-18-
InChIKeyPTPVXZVNKVEYEW-CLFAGFIQSA-N
XLogP13.04
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds36
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.07
LogP ≤ 513.04
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(Z)-octadec-9-enoyl]oxyoxiran-2-yl]butyl (Z)-octadec-9-enoate?
The IUPAC name of 4-[3-[(Z)-octadec-9-enoyl]oxyoxiran-2-yl]butyl (Z)-octadec-9-enoate (CID 172876509) is 4-[3-[(Z)-octadec-9-enoyl]oxyoxiran-2-yl]butyl (Z)-octadec-9-enoate.
What is the SMILES notation for 4-[3-[(Z)-octadec-9-enoyl]oxyoxiran-2-yl]butyl (Z)-octadec-9-enoate?
The canonical SMILES for 4-[3-[(Z)-octadec-9-enoyl]oxyoxiran-2-yl]butyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCCCCC1OC1OC(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of 4-[3-[(Z)-octadec-9-enoyl]oxyoxiran-2-yl]butyl (Z)-octadec-9-enoate?
The InChIKey is PTPVXZVNKVEYEW-CLFAGFIQSA-N. The full InChI is InChI=1S/C42H76O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-40(43)45-38-34-33-35-39-42(46-39)47-41(44)37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39,42H,3-16,21-38H2,1-2H3/b19-17-,20-18-.
What are the key properties of 4-[3-[(Z)-octadec-9-enoyl]oxyoxiran-2-yl]butyl (Z)-octadec-9-enoate?
4-[3-[(Z)-octadec-9-enoyl]oxyoxiran-2-yl]butyl (Z)-octadec-9-enoate has a molecular weight of 661.07 g/mol, XLogP of 13.04, 36 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(Z)-octadec-9-enoyl]oxyoxiran-2-yl]butyl (Z)-octadec-9-enoate is sourced from PubChem (CID 172876509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).