2-ethylheptanoic acid

C9H18O2 — CID 18648

IUPAC2-ethylheptanoic acid
SMILESCCCCCC(CC)C(=O)O
InChIInChI=1S/C9H18O2/c1-3-5-6-7-8(4-2)9(10)11/h8H,3-7H2,1-2H3,(H,10,11)
InChIKeyDYWSVUBJGFTOQC-UHFFFAOYSA-N
MW158.24 g/mol
LogP2.68
Rot. Bonds6

About 2-ethylheptanoic acid

2-ethylheptanoic acid (PubChem CID 18648) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 2-ethylheptanoic acid.

Molecular Properties

Compound Name2-ethylheptanoic acid
PubChem CID18648
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name2-ethylheptanoic acid
SMILESCCCCCC(CC)C(=O)O
InChIInChI=1S/C9H18O2/c1-3-5-6-7-8(4-2)9(10)11/h8H,3-7H2,1-2H3,(H,10,11)
InChIKeyDYWSVUBJGFTOQC-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'}

Analyze 2-ethylheptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-ethylheptanoic acid?
The IUPAC name of 2-ethylheptanoic acid (CID 18648) is 2-ethylheptanoic acid.
What is the SMILES notation for 2-ethylheptanoic acid?
The canonical SMILES for 2-ethylheptanoic acid is CCCCCC(CC)C(=O)O.
What is the InChIKey of 2-ethylheptanoic acid?
The InChIKey is DYWSVUBJGFTOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-3-5-6-7-8(4-2)9(10)11/h8H,3-7H2,1-2H3,(H,10,11).
What are the key properties of 2-ethylheptanoic acid?
2-ethylheptanoic 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 2-ethylheptanoic acid is sourced from PubChem (CID 18648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).