tetradecyl (Z)-docos-13-enoate

C36H70O2 — CID 57485367

IUPACtetradecyl (Z)-docos-13-enoate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC
InChIInChI=1S/C36H70O2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36(37)38-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18H,3-16,19-35H2,1-2H3/b18-17-
InChIKeyWXNSGPDUGJZHHI-ZCXUNETKSA-N
MW534.95 g/mol
LogP12.83
Rot. Bonds32

About tetradecyl (Z)-docos-13-enoate

tetradecyl (Z)-docos-13-enoate (PubChem CID 57485367) has the molecular formula C36H70O2 and a molecular weight of 534.95 g/mol. Its IUPAC name is tetradecyl (Z)-docos-13-enoate.

Molecular Properties

Compound Nametetradecyl (Z)-docos-13-enoate
PubChem CID57485367
Molecular FormulaC36H70O2
Molecular Weight534.95 g/mol
Exact Mass534.54
IUPAC Nametetradecyl (Z)-docos-13-enoate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC
InChIInChI=1S/C36H70O2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36(37)38-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18H,3-16,19-35H2,1-2H3/b18-17-
InChIKeyWXNSGPDUGJZHHI-ZCXUNETKSA-N
XLogP12.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.95
LogP ≤ 512.83
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
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 (Z)-docos-13-enoate?
The IUPAC name of tetradecyl (Z)-docos-13-enoate (CID 57485367) is tetradecyl (Z)-docos-13-enoate.
What is the SMILES notation for tetradecyl (Z)-docos-13-enoate?
The canonical SMILES for tetradecyl (Z)-docos-13-enoate is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC.
What is the InChIKey of tetradecyl (Z)-docos-13-enoate?
The InChIKey is WXNSGPDUGJZHHI-ZCXUNETKSA-N. The full InChI is InChI=1S/C36H70O2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36(37)38-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18H,3-16,19-35H2,1-2H3/b18-17-.
What are the key properties of tetradecyl (Z)-docos-13-enoate?
tetradecyl (Z)-docos-13-enoate has a molecular weight of 534.95 g/mol, XLogP of 12.83, 32 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl (Z)-docos-13-enoate is sourced from PubChem (CID 57485367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).