[(E)-hept-5-enyl] heptacosanoate

C34H66O2 — CID 102118801

IUPAC[(E)-hept-5-enyl] heptacosanoate
SMILESC/C=C/CCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C34H66O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34(35)36-33-31-29-8-6-4-2/h4,6H,3,5,7-33H2,1-2H3/b6-4+
InChIKeyOOYLOPNHLZBVDY-GQCTYLIASA-N
MW506.90 g/mol
LogP12.05
Rot. Bonds30

About [(E)-hept-5-enyl] heptacosanoate

[(E)-hept-5-enyl] heptacosanoate (PubChem CID 102118801) has the molecular formula C34H66O2 and a molecular weight of 506.90 g/mol. Its IUPAC name is [(E)-hept-5-enyl] heptacosanoate.

Molecular Properties

Compound Name[(E)-hept-5-enyl] heptacosanoate
PubChem CID102118801
Molecular FormulaC34H66O2
Molecular Weight506.90 g/mol
Exact Mass506.51
IUPAC Name[(E)-hept-5-enyl] heptacosanoate
SMILESC/C=C/CCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C34H66O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34(35)36-33-31-29-8-6-4-2/h4,6H,3,5,7-33H2,1-2H3/b6-4+
InChIKeyOOYLOPNHLZBVDY-GQCTYLIASA-N
XLogP12.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.90
LogP ≤ 512.05
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

butyl (E)-pentadec-13-enoate
CID 88959332
butyl (E)-dodec-10-enoate
CID 88959354
hexyl (E)-hept-5-enoate
CID 139695885
[(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

Frequently Asked Questions

What is the IUPAC name of [(E)-hept-5-enyl] heptacosanoate?
The IUPAC name of [(E)-hept-5-enyl] heptacosanoate (CID 102118801) is [(E)-hept-5-enyl] heptacosanoate.
What is the SMILES notation for [(E)-hept-5-enyl] heptacosanoate?
The canonical SMILES for [(E)-hept-5-enyl] heptacosanoate is C/C=C/CCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [(E)-hept-5-enyl] heptacosanoate?
The InChIKey is OOYLOPNHLZBVDY-GQCTYLIASA-N. The full InChI is InChI=1S/C34H66O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34(35)36-33-31-29-8-6-4-2/h4,6H,3,5,7-33H2,1-2H3/b6-4+.
What are the key properties of [(E)-hept-5-enyl] heptacosanoate?
[(E)-hept-5-enyl] heptacosanoate has a molecular weight of 506.90 g/mol, XLogP of 12.05, 30 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-hept-5-enyl] heptacosanoate is sourced from PubChem (CID 102118801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).