cyclohexanecarboxylic acid;oxepan-2-one

C13H22O4 — CID 174966335

IUPACcyclohexanecarboxylic acid;oxepan-2-one
SMILESO=C(O)C1CCCCC1.O=C1CCCCCO1
InChIInChI=1S/C7H12O2.C6H10O2/c8-7(9)6-4-2-1-3-5-6;7-6-4-2-1-3-5-8-6/h6H,1-5H2,(H,8,9);1-5H2
InChIKeyYGFGQUOYQXGKCG-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.75
Rot. Bonds1

About cyclohexanecarboxylic acid;oxepan-2-one

cyclohexanecarboxylic acid;oxepan-2-one (PubChem CID 174966335) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is cyclohexanecarboxylic acid;oxepan-2-one.

Molecular Properties

Compound Namecyclohexanecarboxylic acid;oxepan-2-one
PubChem CID174966335
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Namecyclohexanecarboxylic acid;oxepan-2-one
SMILESO=C(O)C1CCCCC1.O=C1CCCCCO1
InChIInChI=1S/C7H12O2.C6H10O2/c8-7(9)6-4-2-1-3-5-6;7-6-4-2-1-3-5-8-6/h6H,1-5H2,(H,8,9);1-5H2
InChIKeyYGFGQUOYQXGKCG-UHFFFAOYSA-N
XLogP2.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze cyclohexanecarboxylic acid;oxepan-2-one with MolForge

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

Launch Full Analysis

Related Compounds

1,6-dioxacyclotridecane-7,13-dione
CID 70450916
1,11-dioxacycloicosane-2,12-dione
CID 15642894
1,8-dioxacyclopentadecane-2,7-dione
CID 172688052
1,6-dioxacyclopentadecane-7,15-dione;1,6-dioxecane-2,5-dione
CID 175398471
butanedioic acid;oxepan-2-one
CID 70165852
2-hydroxyacetic acid;oxepan-2-one
CID 118290388
(2-oxo-oxacycloheptadec-7-yl) acetate
CID 54004174
(1S)-3-oxocyclooctane-1-carboxylic acid
CID 100621947
cyclooctadecane-1,7,13-tricarboxylic acid
CID 10715056
cyclotetracosanecarboxylic acid
CID 176986816
cyclohexanecarboxylic acid
CID 11286469
(2R)-2-hydroxypropanoic acid;oxepan-2-one
CID 161386618

Frequently Asked Questions

What is the IUPAC name of cyclohexanecarboxylic acid;oxepan-2-one?
The IUPAC name of cyclohexanecarboxylic acid;oxepan-2-one (CID 174966335) is cyclohexanecarboxylic acid;oxepan-2-one.
What is the SMILES notation for cyclohexanecarboxylic acid;oxepan-2-one?
The canonical SMILES for cyclohexanecarboxylic acid;oxepan-2-one is O=C(O)C1CCCCC1.O=C1CCCCCO1.
What is the InChIKey of cyclohexanecarboxylic acid;oxepan-2-one?
The InChIKey is YGFGQUOYQXGKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2.C6H10O2/c8-7(9)6-4-2-1-3-5-6;7-6-4-2-1-3-5-8-6/h6H,1-5H2,(H,8,9);1-5H2.
What are the key properties of cyclohexanecarboxylic acid;oxepan-2-one?
cyclohexanecarboxylic acid;oxepan-2-one has a molecular weight of 242.31 g/mol, XLogP of 2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanecarboxylic acid;oxepan-2-one is sourced from PubChem (CID 174966335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).