14-methylhexadecyl (E)-docos-13-enoate

C39H76O2 — CID 166098058

IUPAC14-methylhexadecyl (E)-docos-13-enoate
SMILESCCCCCCCC/C=C/CCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC(C)CC
InChIInChI=1S/C39H76O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24-27-30-33-36-39(40)41-37-34-31-28-25-22-19-20-23-26-29-32-35-38(3)5-2/h12-13,38H,4-11,14-37H2,1-3H3/b13-12+
InChIKeyASMSKEWFPBFBAZ-OUKQBFOZSA-N
MW577.04 g/mol
LogP13.85
Rot. Bonds34

About 14-methylhexadecyl (E)-docos-13-enoate

14-methylhexadecyl (E)-docos-13-enoate (PubChem CID 166098058) has the molecular formula C39H76O2 and a molecular weight of 577.04 g/mol. Its IUPAC name is 14-methylhexadecyl (E)-docos-13-enoate.

Molecular Properties

Compound Name14-methylhexadecyl (E)-docos-13-enoate
PubChem CID166098058
Molecular FormulaC39H76O2
Molecular Weight577.04 g/mol
Exact Mass576.58
IUPAC Name14-methylhexadecyl (E)-docos-13-enoate
SMILESCCCCCCCC/C=C/CCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC(C)CC
InChIInChI=1S/C39H76O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24-27-30-33-36-39(40)41-37-34-31-28-25-22-19-20-23-26-29-32-35-38(3)5-2/h12-13,38H,4-11,14-37H2,1-3H3/b13-12+
InChIKeyASMSKEWFPBFBAZ-OUKQBFOZSA-N
XLogP13.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.04
LogP ≤ 513.85
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

15-methylheptadecyl (Z)-octadec-9-enoate
CID 166098449
16-methyloctadecyl tetracos-15-enoate
CID 166098386
19-methylhenicosyl (Z)-hexadec-9-enoate
CID 166098327
17-methylnonadecyl docos-13-enoate
CID 166097923
11-methyltridecyl (Z)-hexadec-9-enoate
CID 166097996
29-methylhentriacontyl (Z)-hexadec-9-enoate
CID 166098141
28-methyltriacontyl (Z)-tetradec-9-enoate
CID 166098384
31-methyltritriacontyl tetradec-9-enoate
CID 174214800
15-methylheptadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166098544
hexadecyl 12-methyltetradecanoate
CID 134812024
tricosyl 12-methyltetradecanoate
CID 134812031
27-methyloctacosyl (Z)-octadec-9-enoate
CID 166098380

Frequently Asked Questions

What is the IUPAC name of 14-methylhexadecyl (E)-docos-13-enoate?
The IUPAC name of 14-methylhexadecyl (E)-docos-13-enoate (CID 166098058) is 14-methylhexadecyl (E)-docos-13-enoate.
What is the SMILES notation for 14-methylhexadecyl (E)-docos-13-enoate?
The canonical SMILES for 14-methylhexadecyl (E)-docos-13-enoate is CCCCCCCC/C=C/CCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC(C)CC.
What is the InChIKey of 14-methylhexadecyl (E)-docos-13-enoate?
The InChIKey is ASMSKEWFPBFBAZ-OUKQBFOZSA-N. The full InChI is InChI=1S/C39H76O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24-27-30-33-36-39(40)41-37-34-31-28-25-22-19-20-23-26-29-32-35-38(3)5-2/h12-13,38H,4-11,14-37H2,1-3H3/b13-12+.
What are the key properties of 14-methylhexadecyl (E)-docos-13-enoate?
14-methylhexadecyl (E)-docos-13-enoate has a molecular weight of 577.04 g/mol, XLogP of 13.85, 34 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14-methylhexadecyl (E)-docos-13-enoate is sourced from PubChem (CID 166098058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).