3-methyloctanoic acid

C9H18O2 — CID 5312327

IUPAC3-methyloctanoic acid
SMILESCCCCCC(C)CC(=O)O
InChIInChI=1S/C9H18O2/c1-3-4-5-6-8(2)7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)
InChIKeyYKSWLQPMYFCNBG-UHFFFAOYSA-N
MW158.24 g/mol
LogP2.68
Rot. Bonds6

About 3-methyloctanoic acid

3-methyloctanoic acid (PubChem CID 5312327) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 3-methyloctanoic acid.

Molecular Properties

Compound Name3-methyloctanoic acid
PubChem CID5312327
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name3-methyloctanoic acid
SMILESCCCCCC(C)CC(=O)O
InChIInChI=1S/C9H18O2/c1-3-4-5-6-8(2)7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)
InChIKeyYKSWLQPMYFCNBG-UHFFFAOYSA-N
XLogP2.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-methylhexadecanoic acid
CID 54227409
3-methylnonadecanoic acid
CID 13392624
3-methyloctadec-9-enoic acid
CID 57233638
(Z)-3-methyloctadec-9-enoic acid
CID 158151977
6,10-dimethylpentadecan-8-one
CID 150688801
(3S,4S)-3,4,8-trimethylhexadecanoic acid
CID 118342315
8-carbamoyl-12-hydroxy-3-methylheptadecanoic acid
CID 21401704
2-(7-methylpentadecyl)butanedioic acid
CID 141435269
3-methylicosanedioic acid
CID 87117627
(3R)-3-methyltetradecanedioic acid
CID 142577447
(11S)-11-methylhexadecanoic acid
CID 162980930
8-methylhexadecanoic acid
CID 5312298

Frequently Asked Questions

What is the IUPAC name of 3-methyloctanoic acid?
The IUPAC name of 3-methyloctanoic acid (CID 5312327) is 3-methyloctanoic acid.
What is the SMILES notation for 3-methyloctanoic acid?
The canonical SMILES for 3-methyloctanoic acid is CCCCCC(C)CC(=O)O.
What is the InChIKey of 3-methyloctanoic acid?
The InChIKey is YKSWLQPMYFCNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-3-4-5-6-8(2)7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11).
What are the key properties of 3-methyloctanoic acid?
3-methyloctanoic acid has a molecular weight of 158.24 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyloctanoic acid is sourced from PubChem (CID 5312327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).