decyl docos-13-enoate

C32H62O2 — CID 54397897

IUPACdecyl docos-13-enoate
SMILESCCCCCCCCC=CCCCCCCCCCCCC(=O)OCCCCCCCCCC
InChIInChI=1S/C32H62O2/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-32(33)34-31-29-27-25-12-10-8-6-4-2/h15-16H,3-14,17-31H2,1-2H3
InChIKeyVLIDFZPNOMXDBY-UHFFFAOYSA-N
MW478.85 g/mol
LogP11.27
Rot. Bonds28

About decyl docos-13-enoate

decyl docos-13-enoate (PubChem CID 54397897) has the molecular formula C32H62O2 and a molecular weight of 478.85 g/mol. Its IUPAC name is decyl docos-13-enoate.

Molecular Properties

Compound Namedecyl docos-13-enoate
PubChem CID54397897
Molecular FormulaC32H62O2
Molecular Weight478.85 g/mol
Exact Mass478.47
IUPAC Namedecyl docos-13-enoate
SMILESCCCCCCCCC=CCCCCCCCCCCCC(=O)OCCCCCCCCCC
InChIInChI=1S/C32H62O2/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-32(33)34-31-29-27-25-12-10-8-6-4-2/h15-16H,3-14,17-31H2,1-2H3
InChIKeyVLIDFZPNOMXDBY-UHFFFAOYSA-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

tetracosyl (Z)-icos-11-enoate
CID 72710761
[(Z)-octadec-9-enyl] hexatriacontanoate
CID 168953377
pentacosyl icos-13-enoate
CID 166098592
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
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 decyl docos-13-enoate?
The IUPAC name of decyl docos-13-enoate (CID 54397897) is decyl docos-13-enoate.
What is the SMILES notation for decyl docos-13-enoate?
The canonical SMILES for decyl docos-13-enoate is CCCCCCCCC=CCCCCCCCCCCCC(=O)OCCCCCCCCCC.
What is the InChIKey of decyl docos-13-enoate?
The InChIKey is VLIDFZPNOMXDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H62O2/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-32(33)34-31-29-27-25-12-10-8-6-4-2/h15-16H,3-14,17-31H2,1-2H3.
What are the key properties of decyl docos-13-enoate?
decyl docos-13-enoate 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 decyl docos-13-enoate is sourced from PubChem (CID 54397897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).