hexadec-7-enyl tetracosanoate

C40H78O2 — CID 170849358

IUPAChexadec-7-enyl tetracosanoate
SMILESCCCCCCCCC=CCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C40H78O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40(41)42-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h18,27H,3-17,19-26,28-39H2,1-2H3
InChIKeyHOFVIFCAPIYISH-UHFFFAOYSA-N
MW591.06 g/mol
LogP14.39
Rot. Bonds36

About hexadec-7-enyl tetracosanoate

hexadec-7-enyl tetracosanoate (PubChem CID 170849358) has the molecular formula C40H78O2 and a molecular weight of 591.06 g/mol. Its IUPAC name is hexadec-7-enyl tetracosanoate.

Molecular Properties

Compound Namehexadec-7-enyl tetracosanoate
PubChem CID170849358
Molecular FormulaC40H78O2
Molecular Weight591.06 g/mol
Exact Mass590.60
IUPAC Namehexadec-7-enyl tetracosanoate
SMILESCCCCCCCCC=CCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C40H78O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40(41)42-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h18,27H,3-17,19-26,28-39H2,1-2H3
InChIKeyHOFVIFCAPIYISH-UHFFFAOYSA-N
XLogP14.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds36
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.06
LogP ≤ 514.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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
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
4-[(Z)-octadec-9-enoyl]oxybutyl (Z)-octadec-9-enoate
CID 87250658
nonadecyl docos-13-enoate
CID 166097895
tridecyl (E)-octadec-10-enoate
CID 21291241

Frequently Asked Questions

What is the IUPAC name of hexadec-7-enyl tetracosanoate?
The IUPAC name of hexadec-7-enyl tetracosanoate (CID 170849358) is hexadec-7-enyl tetracosanoate.
What is the SMILES notation for hexadec-7-enyl tetracosanoate?
The canonical SMILES for hexadec-7-enyl tetracosanoate is CCCCCCCCC=CCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of hexadec-7-enyl tetracosanoate?
The InChIKey is HOFVIFCAPIYISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H78O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40(41)42-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h18,27H,3-17,19-26,28-39H2,1-2H3.
What are the key properties of hexadec-7-enyl tetracosanoate?
hexadec-7-enyl tetracosanoate has a molecular weight of 591.06 g/mol, XLogP of 14.39, 36 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexadec-7-enyl tetracosanoate is sourced from PubChem (CID 170849358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).