3-ethyl-7-methylnon-6-enoic acid

C12H22O2 — CID 118483978

IUPAC3-ethyl-7-methylnon-6-enoic acid
SMILESCCC(C)=CCCC(CC)CC(=O)O
InChIInChI=1S/C12H22O2/c1-4-10(3)7-6-8-11(5-2)9-12(13)14/h7,11H,4-6,8-9H2,1-3H3,(H,13,14)
InChIKeyGDEQMXZMFPXPGW-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.62
Rot. Bonds7

About 3-ethyl-7-methylnon-6-enoic acid

3-ethyl-7-methylnon-6-enoic acid (PubChem CID 118483978) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 3-ethyl-7-methylnon-6-enoic acid.

Molecular Properties

Compound Name3-ethyl-7-methylnon-6-enoic acid
PubChem CID118483978
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name3-ethyl-7-methylnon-6-enoic acid
SMILESCCC(C)=CCCC(CC)CC(=O)O
InChIInChI=1S/C12H22O2/c1-4-10(3)7-6-8-11(5-2)9-12(13)14/h7,11H,4-6,8-9H2,1-3H3,(H,13,14)
InChIKeyGDEQMXZMFPXPGW-UHFFFAOYSA-N
XLogP3.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-ethyl-7-methylnon-6-enoic 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 3-ethyl-7-methylnon-6-enoic acid?
The IUPAC name of 3-ethyl-7-methylnon-6-enoic acid (CID 118483978) is 3-ethyl-7-methylnon-6-enoic acid.
What is the SMILES notation for 3-ethyl-7-methylnon-6-enoic acid?
The canonical SMILES for 3-ethyl-7-methylnon-6-enoic acid is CCC(C)=CCCC(CC)CC(=O)O.
What is the InChIKey of 3-ethyl-7-methylnon-6-enoic acid?
The InChIKey is GDEQMXZMFPXPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-4-10(3)7-6-8-11(5-2)9-12(13)14/h7,11H,4-6,8-9H2,1-3H3,(H,13,14).
What are the key properties of 3-ethyl-7-methylnon-6-enoic acid?
3-ethyl-7-methylnon-6-enoic acid has a molecular weight of 198.31 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-7-methylnon-6-enoic acid is sourced from PubChem (CID 118483978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).