[(E)-hept-3-enyl] pentacosanoate

C32H62O2 — CID 102118785

IUPAC[(E)-hept-3-enyl] pentacosanoate
SMILESCCC/C=C/CCOC(=O)CCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C32H62O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32(33)34-31-29-27-8-6-4-2/h8,27H,3-7,9-26,28-31H2,1-2H3/b27-8+
InChIKeyRUTKJISKFQLHTA-FLUNURKVSA-N
MW478.85 g/mol
LogP11.27
Rot. Bonds28

About [(E)-hept-3-enyl] pentacosanoate

[(E)-hept-3-enyl] pentacosanoate (PubChem CID 102118785) has the molecular formula C32H62O2 and a molecular weight of 478.85 g/mol. Its IUPAC name is [(E)-hept-3-enyl] pentacosanoate.

Molecular Properties

Compound Name[(E)-hept-3-enyl] pentacosanoate
PubChem CID102118785
Molecular FormulaC32H62O2
Molecular Weight478.85 g/mol
Exact Mass478.47
IUPAC Name[(E)-hept-3-enyl] pentacosanoate
SMILESCCC/C=C/CCOC(=O)CCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C32H62O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32(33)34-31-29-27-8-6-4-2/h8,27H,3-7,9-26,28-31H2,1-2H3/b27-8+
InChIKeyRUTKJISKFQLHTA-FLUNURKVSA-N
XLogP11.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.85
LogP ≤ 511.27
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

[(Z)-hex-3-enyl] octanoate
CID 5352267
hex-3-enyl nonanoate
CID 86233547
1-O-butyl 10-O-[(Z)-non-3-enyl] decanedioate
CID 91712182
6-O-[(Z)-non-3-enyl] 1-O-nonyl hexanedioate
CID 91713684
6-O-[(E)-hex-3-enyl] 1-O-tridecyl hexanedioate
CID 91697998
[(E)-dec-3-enyl] (E)-dec-5-enoate
CID 172558184
[(Z)-non-3-enyl] 8-hydroxyoctanoate
CID 172621176
1-O-octyl 5-O-[(E)-tetradec-3-enyl] pentanedioate
CID 91705732
1-O-pentyl 5-O-[(E)-tetradec-3-enyl] pentanedioate
CID 91708813
tetratriacontyl icos-13-enoate
CID 166098019
[(Z)-octadec-9-enyl] hexatriacontanoate
CID 168953377
propyl octadec-12-enoate
CID 123380222

Frequently Asked Questions

What is the IUPAC name of [(E)-hept-3-enyl] pentacosanoate?
The IUPAC name of [(E)-hept-3-enyl] pentacosanoate (CID 102118785) is [(E)-hept-3-enyl] pentacosanoate.
What is the SMILES notation for [(E)-hept-3-enyl] pentacosanoate?
The canonical SMILES for [(E)-hept-3-enyl] pentacosanoate is CCC/C=C/CCOC(=O)CCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [(E)-hept-3-enyl] pentacosanoate?
The InChIKey is RUTKJISKFQLHTA-FLUNURKVSA-N. The full InChI is InChI=1S/C32H62O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32(33)34-31-29-27-8-6-4-2/h8,27H,3-7,9-26,28-31H2,1-2H3/b27-8+.
What are the key properties of [(E)-hept-3-enyl] pentacosanoate?
[(E)-hept-3-enyl] pentacosanoate has a molecular weight of 478.85 g/mol, XLogP of 11.27, 28 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-hept-3-enyl] pentacosanoate is sourced from PubChem (CID 102118785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).