4-methyloctanoic acid;nonanoic acid

C18H36O4 — CID 161166549

IUPAC4-methyloctanoic acid;nonanoic acid
SMILESCCCCC(C)CCC(=O)O.CCCCCCCCC(=O)O
InChIInChI=1S/2C9H18O2/c1-3-4-5-8(2)6-7-9(10)11;1-2-3-4-5-6-7-8-9(10)11/h8H,3-7H2,1-2H3,(H,10,11);2-8H2,1H3,(H,10,11)
InChIKeyUQPPODMQDRPFMT-UHFFFAOYSA-N
MW316.48 g/mol
LogP5.50
Rot. Bonds13

About 4-methyloctanoic acid;nonanoic acid

4-methyloctanoic acid;nonanoic acid (PubChem CID 161166549) has the molecular formula C18H36O4 and a molecular weight of 316.48 g/mol. Its IUPAC name is 4-methyloctanoic acid;nonanoic acid.

Molecular Properties

Compound Name4-methyloctanoic acid;nonanoic acid
PubChem CID161166549
Molecular FormulaC18H36O4
Molecular Weight316.48 g/mol
Exact Mass316.26
IUPAC Name4-methyloctanoic acid;nonanoic acid
SMILESCCCCC(C)CCC(=O)O.CCCCCCCCC(=O)O
InChIInChI=1S/2C9H18O2/c1-3-4-5-8(2)6-7-9(10)11;1-2-3-4-5-6-7-8-9(10)11/h8H,3-7H2,1-2H3,(H,10,11);2-8H2,1H3,(H,10,11)
InChIKeyUQPPODMQDRPFMT-UHFFFAOYSA-N
XLogP5.50
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.48
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-methyloctanoic acid;nonanoic acid 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

(11S)-11-methylhexadecanoic acid
CID 162980930
8-methylhexadecanoic acid
CID 5312298
11-methylnonadecanoic acid
CID 52921772
7-methyloctadecanoic acid;8-methyloctadecanoic acid
CID 157148422
(6S)-6-methyltetradecanoic acid
CID 95858653
12-methylicosanoic acid
CID 15736271
9-methylpentadecanoic acid
CID 22251894
(10R)-10-methylheptadecanoic acid
CID 124527302
9-methylhexadecanoic acid
CID 5312299
4-methyltetradecanoic acid
CID 23454322
4,8,12-trimethylnonadecanoic acid
CID 141295751
4,8-dimethyldodecanoic acid
CID 5282617

Frequently Asked Questions

What is the IUPAC name of 4-methyloctanoic acid;nonanoic acid?
The IUPAC name of 4-methyloctanoic acid;nonanoic acid (CID 161166549) is 4-methyloctanoic acid;nonanoic acid.
What is the SMILES notation for 4-methyloctanoic acid;nonanoic acid?
The canonical SMILES for 4-methyloctanoic acid;nonanoic acid is CCCCC(C)CCC(=O)O.CCCCCCCCC(=O)O.
What is the InChIKey of 4-methyloctanoic acid;nonanoic acid?
The InChIKey is UQPPODMQDRPFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H18O2/c1-3-4-5-8(2)6-7-9(10)11;1-2-3-4-5-6-7-8-9(10)11/h8H,3-7H2,1-2H3,(H,10,11);2-8H2,1H3,(H,10,11).
What are the key properties of 4-methyloctanoic acid;nonanoic acid?
4-methyloctanoic acid;nonanoic acid has a molecular weight of 316.48 g/mol, XLogP of 5.50, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyloctanoic acid;nonanoic acid is sourced from PubChem (CID 161166549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).