2-methylheptanoic acid

C8H16O2 — CID 14475

IUPAC2-methylheptanoic acid
SMILESCCCCCC(C)C(=O)O
InChIInChI=1S/C8H16O2/c1-3-4-5-6-7(2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
InChIKeyNKBWMBRPILTCRD-UHFFFAOYSA-N
MW144.21 g/mol
LogP2.29
Rot. Bonds5

About 2-methylheptanoic acid

2-methylheptanoic acid (PubChem CID 14475) has the molecular formula C8H16O2 and a molecular weight of 144.21 g/mol. Its IUPAC name is 2-methylheptanoic acid.

Molecular Properties

Compound Name2-methylheptanoic acid
PubChem CID14475
Molecular FormulaC8H16O2
Molecular Weight144.21 g/mol
Exact Mass144.12
IUPAC Name2-methylheptanoic acid
SMILESCCCCCC(C)C(=O)O
InChIInChI=1S/C8H16O2/c1-3-4-5-6-7(2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
InChIKeyNKBWMBRPILTCRD-UHFFFAOYSA-N
XLogP2.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.21
LogP ≤ 52.29
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 2-methylheptanoic acid?
The IUPAC name of 2-methylheptanoic acid (CID 14475) is 2-methylheptanoic acid.
What is the SMILES notation for 2-methylheptanoic acid?
The canonical SMILES for 2-methylheptanoic acid is CCCCCC(C)C(=O)O.
What is the InChIKey of 2-methylheptanoic acid?
The InChIKey is NKBWMBRPILTCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2/c1-3-4-5-6-7(2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10).
What are the key properties of 2-methylheptanoic acid?
2-methylheptanoic acid has a molecular weight of 144.21 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylheptanoic acid is sourced from PubChem (CID 14475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).