hexadec-9-enyl tetradecanoate

C30H58O2 — CID 536970

IUPAChexadec-9-enyl tetradecanoate
SMILESCCCCCCC=CCCCCCCCCOC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C30H58O2/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-29-32-30(31)28-26-24-22-20-18-14-12-10-8-6-4-2/h13,15H,3-12,14,16-29H2,1-2H3
InChIKeyLRBLYTYPHRKVHT-UHFFFAOYSA-N
MW450.79 g/mol
LogP10.49
Rot. Bonds26

About hexadec-9-enyl tetradecanoate

hexadec-9-enyl tetradecanoate (PubChem CID 536970) has the molecular formula C30H58O2 and a molecular weight of 450.79 g/mol. Its IUPAC name is hexadec-9-enyl tetradecanoate.

Molecular Properties

Compound Namehexadec-9-enyl tetradecanoate
PubChem CID536970
Molecular FormulaC30H58O2
Molecular Weight450.79 g/mol
Exact Mass450.44
IUPAC Namehexadec-9-enyl tetradecanoate
SMILESCCCCCCC=CCCCCCCCCOC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C30H58O2/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-29-32-30(31)28-26-24-22-20-18-14-12-10-8-6-4-2/h13,15H,3-12,14,16-29H2,1-2H3
InChIKeyLRBLYTYPHRKVHT-UHFFFAOYSA-N
XLogP10.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.79
LogP ≤ 510.49
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
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

Frequently Asked Questions

What is the IUPAC name of hexadec-9-enyl tetradecanoate?
The IUPAC name of hexadec-9-enyl tetradecanoate (CID 536970) is hexadec-9-enyl tetradecanoate.
What is the SMILES notation for hexadec-9-enyl tetradecanoate?
The canonical SMILES for hexadec-9-enyl tetradecanoate is CCCCCCC=CCCCCCCCCOC(=O)CCCCCCCCCCCCC.
What is the InChIKey of hexadec-9-enyl tetradecanoate?
The InChIKey is LRBLYTYPHRKVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58O2/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-29-32-30(31)28-26-24-22-20-18-14-12-10-8-6-4-2/h13,15H,3-12,14,16-29H2,1-2H3.
What are the key properties of hexadec-9-enyl tetradecanoate?
hexadec-9-enyl tetradecanoate has a molecular weight of 450.79 g/mol, XLogP of 10.49, 26 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexadec-9-enyl tetradecanoate is sourced from PubChem (CID 536970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).