octyl 13-methyltetradecanoate

C23H46O2 — CID 139914412

IUPACoctyl 13-methyltetradecanoate
SMILESCCCCCCCCOC(=O)CCCCCCCCCCCC(C)C
InChIInChI=1S/C23H46O2/c1-4-5-6-7-15-18-21-25-23(24)20-17-14-12-10-8-9-11-13-16-19-22(2)3/h22H,4-21H2,1-3H3
InChIKeyHOUPVIKAUPRDOG-UHFFFAOYSA-N
MW354.62 g/mol
LogP7.84
Rot. Bonds19

About octyl 13-methyltetradecanoate

octyl 13-methyltetradecanoate (PubChem CID 139914412) has the molecular formula C23H46O2 and a molecular weight of 354.62 g/mol. Its IUPAC name is octyl 13-methyltetradecanoate.

Molecular Properties

Compound Nameoctyl 13-methyltetradecanoate
PubChem CID139914412
Molecular FormulaC23H46O2
Molecular Weight354.62 g/mol
Exact Mass354.35
IUPAC Nameoctyl 13-methyltetradecanoate
SMILESCCCCCCCCOC(=O)CCCCCCCCCCCC(C)C
InChIInChI=1S/C23H46O2/c1-4-5-6-7-15-18-21-25-23(24)20-17-14-12-10-8-9-11-13-16-19-22(2)3/h22H,4-21H2,1-3H3
InChIKeyHOUPVIKAUPRDOG-UHFFFAOYSA-N
XLogP7.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.62
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze octyl 13-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

9-methyldecyl decanoate
CID 139914420
36-methylheptatriacontyl dodecanoate
CID 170564142
decyl 16-methylheptadecanoate
CID 3024804
6-O-(8-methylnonyl) 1-O-tetradecyl hexanedioate
CID 152566487
nonyl 14-methylpentadecanoate
CID 139914382
heptyl 9-methyldecanoate
CID 123447307
heptadecyl 15-methylhexadecanoate
CID 175500056
11-methyldodecyl heptanoate
CID 13109039
bis(8-methylnonyl) hexanedioate;dioctyl decanedioate;dioctyl nonanedioate
CID 158265833
9-methyldecyl tridecanoate
CID 139914424
12-methyltridecyl heptadecanoate
CID 56935909
18-methylnonadecyl hexanoate
CID 141224770

Frequently Asked Questions

What is the IUPAC name of octyl 13-methyltetradecanoate?
The IUPAC name of octyl 13-methyltetradecanoate (CID 139914412) is octyl 13-methyltetradecanoate.
What is the SMILES notation for octyl 13-methyltetradecanoate?
The canonical SMILES for octyl 13-methyltetradecanoate is CCCCCCCCOC(=O)CCCCCCCCCCCC(C)C.
What is the InChIKey of octyl 13-methyltetradecanoate?
The InChIKey is HOUPVIKAUPRDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46O2/c1-4-5-6-7-15-18-21-25-23(24)20-17-14-12-10-8-9-11-13-16-19-22(2)3/h22H,4-21H2,1-3H3.
What are the key properties of octyl 13-methyltetradecanoate?
octyl 13-methyltetradecanoate has a molecular weight of 354.62 g/mol, XLogP of 7.84, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 13-methyltetradecanoate is sourced from PubChem (CID 139914412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).