1-methyl-2-oxocycloheptane-1-carboxylic acid

C9H14O3 — CID 19704452

IUPAC1-methyl-2-oxocycloheptane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCCCC1=O
InChIInChI=1S/C9H14O3/c1-9(8(11)12)6-4-2-3-5-7(9)10/h2-6H2,1H3,(H,11,12)
InChIKeyHJNZEKFVWPHJOE-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.61
Rot. Bonds1

About 1-methyl-2-oxocycloheptane-1-carboxylic acid

1-methyl-2-oxocycloheptane-1-carboxylic acid (PubChem CID 19704452) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 1-methyl-2-oxocycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-methyl-2-oxocycloheptane-1-carboxylic acid
PubChem CID19704452
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name1-methyl-2-oxocycloheptane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCCCC1=O
InChIInChI=1S/C9H14O3/c1-9(8(11)12)6-4-2-3-5-7(9)10/h2-6H2,1H3,(H,11,12)
InChIKeyHJNZEKFVWPHJOE-UHFFFAOYSA-N
XLogP1.61
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-methyl-2-oxocycloheptane-1-carboxylic 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 1-methyl-2-oxocycloheptane-1-carboxylic acid?
The IUPAC name of 1-methyl-2-oxocycloheptane-1-carboxylic acid (CID 19704452) is 1-methyl-2-oxocycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-methyl-2-oxocycloheptane-1-carboxylic acid?
The canonical SMILES for 1-methyl-2-oxocycloheptane-1-carboxylic acid is CC1(C(=O)O)CCCCCC1=O.
What is the InChIKey of 1-methyl-2-oxocycloheptane-1-carboxylic acid?
The InChIKey is HJNZEKFVWPHJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-9(8(11)12)6-4-2-3-5-7(9)10/h2-6H2,1H3,(H,11,12).
What are the key properties of 1-methyl-2-oxocycloheptane-1-carboxylic acid?
1-methyl-2-oxocycloheptane-1-carboxylic acid has a molecular weight of 170.21 g/mol, XLogP of 1.61, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-oxocycloheptane-1-carboxylic acid is sourced from PubChem (CID 19704452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).