tetradecyl hexadec-9-enoate

C30H58O2 — CID 537017

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

About tetradecyl hexadec-9-enoate

tetradecyl hexadec-9-enoate (PubChem CID 537017) has the molecular formula C30H58O2 and a molecular weight of 450.79 g/mol. Its IUPAC name is tetradecyl hexadec-9-enoate.

Molecular Properties

Compound Nametetradecyl hexadec-9-enoate
PubChem CID537017
Molecular FormulaC30H58O2
Molecular Weight450.79 g/mol
Exact Mass450.44
IUPAC Nametetradecyl hexadec-9-enoate
SMILESCCCCCCC=CCCCCCCCC(=O)OCCCCCCCCCCCCCC
InChIInChI=1S/C30H58O2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30(31)32-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h13,15H,3-12,14,16-29H2,1-2H3
InChIKeyRSXGJFMEKMHQAN-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 (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 tetradecyl hexadec-9-enoate?
The IUPAC name of tetradecyl hexadec-9-enoate (CID 537017) is tetradecyl hexadec-9-enoate.
What is the SMILES notation for tetradecyl hexadec-9-enoate?
The canonical SMILES for tetradecyl hexadec-9-enoate is CCCCCCC=CCCCCCCCC(=O)OCCCCCCCCCCCCCC.
What is the InChIKey of tetradecyl hexadec-9-enoate?
The InChIKey is RSXGJFMEKMHQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58O2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30(31)32-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h13,15H,3-12,14,16-29H2,1-2H3.
What are the key properties of tetradecyl hexadec-9-enoate?
tetradecyl hexadec-9-enoate 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 tetradecyl hexadec-9-enoate is sourced from PubChem (CID 537017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).