tricosyl 12-methyltetradecanoate

C38H76O2 — CID 134812031

IUPACtricosyl 12-methyltetradecanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCC(C)CC
InChIInChI=1S/C38H76O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-27-30-33-36-40-38(39)35-32-29-26-23-22-25-28-31-34-37(3)5-2/h37H,4-36H2,1-3H3
InChIKeyIJYCHLXJHXCIFE-UHFFFAOYSA-N
MW565.02 g/mol
LogP13.69
Rot. Bonds34

About tricosyl 12-methyltetradecanoate

tricosyl 12-methyltetradecanoate (PubChem CID 134812031) has the molecular formula C38H76O2 and a molecular weight of 565.02 g/mol. Its IUPAC name is tricosyl 12-methyltetradecanoate.

Molecular Properties

Compound Nametricosyl 12-methyltetradecanoate
PubChem CID134812031
Molecular FormulaC38H76O2
Molecular Weight565.02 g/mol
Exact Mass564.58
IUPAC Nametricosyl 12-methyltetradecanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCC(C)CC
InChIInChI=1S/C38H76O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-27-30-33-36-40-38(39)35-32-29-26-23-22-25-28-31-34-37(3)5-2/h37H,4-36H2,1-3H3
InChIKeyIJYCHLXJHXCIFE-UHFFFAOYSA-N
XLogP13.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.02
LogP ≤ 513.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tricosyl 12-methyltetradecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

hexadecyl 12-methyltetradecanoate
CID 134812024
6-O-(3-methylpentyl) 1-O-nonyl hexanedioate
CID 91713970
(9,12-dimethyl-20-tetradecanoyloxyicosyl) tetradecanoate
CID 170848877
15-methylheptadecyl (Z)-octadec-9-enoate
CID 166098449
16-methyloctadecyl tetracos-15-enoate
CID 166098386
19-methylhenicosyl (Z)-hexadec-9-enoate
CID 166098327
14-methylhexadecyl (E)-docos-13-enoate
CID 166098058
17-methylnonadecyl docos-13-enoate
CID 166097923
11-methyltridecyl (Z)-hexadec-9-enoate
CID 166097996
29-methylhentriacontyl (Z)-hexadec-9-enoate
CID 166098141
dipentyl 4-methylheptadecanedioate
CID 87117685
dioctyl 4-methyloctadecanedioate
CID 87117142

Frequently Asked Questions

What is the IUPAC name of tricosyl 12-methyltetradecanoate?
The IUPAC name of tricosyl 12-methyltetradecanoate (CID 134812031) is tricosyl 12-methyltetradecanoate.
What is the SMILES notation for tricosyl 12-methyltetradecanoate?
The canonical SMILES for tricosyl 12-methyltetradecanoate is CCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCC(C)CC.
What is the InChIKey of tricosyl 12-methyltetradecanoate?
The InChIKey is IJYCHLXJHXCIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H76O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-27-30-33-36-40-38(39)35-32-29-26-23-22-25-28-31-34-37(3)5-2/h37H,4-36H2,1-3H3.
What are the key properties of tricosyl 12-methyltetradecanoate?
tricosyl 12-methyltetradecanoate has a molecular weight of 565.02 g/mol, XLogP of 13.69, 34 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tricosyl 12-methyltetradecanoate is sourced from PubChem (CID 134812031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).