4-[(Z)-octadec-9-enoyl]oxybutyl (Z)-octadec-9-enoate

C40H74O4 — CID 87250658

IUPAC4-[(Z)-octadec-9-enoyl]oxybutyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCCCOC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C40H74O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39(41)43-37-33-34-38-44-40(42)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-38H2,1-2H3/b19-17-,20-18-
InChIKeyQHTMZVKRYQAWHB-CLFAGFIQSA-N
MW619.03 g/mol
LogP12.93
Rot. Bonds35

About 4-[(Z)-octadec-9-enoyl]oxybutyl (Z)-octadec-9-enoate

4-[(Z)-octadec-9-enoyl]oxybutyl (Z)-octadec-9-enoate (PubChem CID 87250658) has the molecular formula C40H74O4 and a molecular weight of 619.03 g/mol. Its IUPAC name is 4-[(Z)-octadec-9-enoyl]oxybutyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name4-[(Z)-octadec-9-enoyl]oxybutyl (Z)-octadec-9-enoate
PubChem CID87250658
Molecular FormulaC40H74O4
Molecular Weight619.03 g/mol
Exact Mass618.56
IUPAC Name4-[(Z)-octadec-9-enoyl]oxybutyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCCCOC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C40H74O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39(41)43-37-33-34-38-44-40(42)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-38H2,1-2H3/b19-17-,20-18-
InChIKeyQHTMZVKRYQAWHB-CLFAGFIQSA-N
XLogP12.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds35
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.03
LogP ≤ 512.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tetracosyl (Z)-icos-11-enoate
CID 72710761
[(Z)-octadec-9-enyl] hexatriacontanoate
CID 168953377
pentacosyl icos-13-enoate
CID 166098592
decyl docos-13-enoate
CID 54397897
octyl (E)-octadec-10-enoate
CID 21291230
hexadec-7-enyl tetracosanoate
CID 170849358
tetradecyl hexadec-9-enoate
CID 537017
tetradecyl (Z)-docos-13-enoate
CID 57485367
octacosyl (Z)-tetracos-15-enoate
CID 168953212
[(E)-hexadec-9-enyl] (E)-hexadec-9-enoate
CID 5364639
nonadecyl docos-13-enoate
CID 166097895
tridecyl (E)-octadec-10-enoate
CID 21291241

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-octadec-9-enoyl]oxybutyl (Z)-octadec-9-enoate?
The IUPAC name of 4-[(Z)-octadec-9-enoyl]oxybutyl (Z)-octadec-9-enoate (CID 87250658) is 4-[(Z)-octadec-9-enoyl]oxybutyl (Z)-octadec-9-enoate.
What is the SMILES notation for 4-[(Z)-octadec-9-enoyl]oxybutyl (Z)-octadec-9-enoate?
The canonical SMILES for 4-[(Z)-octadec-9-enoyl]oxybutyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCCCCOC(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of 4-[(Z)-octadec-9-enoyl]oxybutyl (Z)-octadec-9-enoate?
The InChIKey is QHTMZVKRYQAWHB-CLFAGFIQSA-N. The full InChI is InChI=1S/C40H74O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39(41)43-37-33-34-38-44-40(42)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-38H2,1-2H3/b19-17-,20-18-.
What are the key properties of 4-[(Z)-octadec-9-enoyl]oxybutyl (Z)-octadec-9-enoate?
4-[(Z)-octadec-9-enoyl]oxybutyl (Z)-octadec-9-enoate has a molecular weight of 619.03 g/mol, XLogP of 12.93, 35 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-octadec-9-enoyl]oxybutyl (Z)-octadec-9-enoate is sourced from PubChem (CID 87250658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).