9-methyldecanoic acid

C11H22O2 — CID 5312289

IUPAC9-methyldecanoic acid
SMILESCC(C)CCCCCCCC(=O)O
InChIInChI=1S/C11H22O2/c1-10(2)8-6-4-3-5-7-9-11(12)13/h10H,3-9H2,1-2H3,(H,12,13)
InChIKeyVSAJTRPXXNCHGB-UHFFFAOYSA-N
MW186.29 g/mol
LogP3.46
Rot. Bonds8

About 9-methyldecanoic acid

9-methyldecanoic acid (PubChem CID 5312289) has the molecular formula C11H22O2 and a molecular weight of 186.29 g/mol. Its IUPAC name is 9-methyldecanoic acid.

Molecular Properties

Compound Name9-methyldecanoic acid
PubChem CID5312289
Molecular FormulaC11H22O2
Molecular Weight186.29 g/mol
Exact Mass186.16
IUPAC Name9-methyldecanoic acid
SMILESCC(C)CCCCCCCC(=O)O
InChIInChI=1S/C11H22O2/c1-10(2)8-6-4-3-5-7-9-11(12)13/h10H,3-9H2,1-2H3,(H,12,13)
InChIKeyVSAJTRPXXNCHGB-UHFFFAOYSA-N
XLogP3.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.29
LogP ≤ 53.46
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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Frequently Asked Questions

What is the IUPAC name of 9-methyldecanoic acid?
The IUPAC name of 9-methyldecanoic acid (CID 5312289) is 9-methyldecanoic acid.
What is the SMILES notation for 9-methyldecanoic acid?
The canonical SMILES for 9-methyldecanoic acid is CC(C)CCCCCCCC(=O)O.
What is the InChIKey of 9-methyldecanoic acid?
The InChIKey is VSAJTRPXXNCHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2/c1-10(2)8-6-4-3-5-7-9-11(12)13/h10H,3-9H2,1-2H3,(H,12,13).
What are the key properties of 9-methyldecanoic acid?
9-methyldecanoic acid has a molecular weight of 186.29 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyldecanoic acid is sourced from PubChem (CID 5312289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).