3-methyl-5-(4-oxobutyl)cyclohexane-1-carboxylic acid

C12H20O3 — CID 174958077

IUPAC3-methyl-5-(4-oxobutyl)cyclohexane-1-carboxylic acid
SMILESCC1CC(CCCC=O)CC(C(=O)O)C1
InChIInChI=1S/C12H20O3/c1-9-6-10(4-2-3-5-13)8-11(7-9)12(14)15/h5,9-11H,2-4,6-8H2,1H3,(H,14,15)
InChIKeyXTMSCCWTFVRVKG-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.49
Rot. Bonds5

About 3-methyl-5-(4-oxobutyl)cyclohexane-1-carboxylic acid

3-methyl-5-(4-oxobutyl)cyclohexane-1-carboxylic acid (PubChem CID 174958077) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 3-methyl-5-(4-oxobutyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-(4-oxobutyl)cyclohexane-1-carboxylic acid
PubChem CID174958077
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name3-methyl-5-(4-oxobutyl)cyclohexane-1-carboxylic acid
SMILESCC1CC(CCCC=O)CC(C(=O)O)C1
InChIInChI=1S/C12H20O3/c1-9-6-10(4-2-3-5-13)8-11(7-9)12(14)15/h5,9-11H,2-4,6-8H2,1H3,(H,14,15)
InChIKeyXTMSCCWTFVRVKG-UHFFFAOYSA-N
XLogP2.49
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(4-oxobutyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-methyl-5-(4-oxobutyl)cyclohexane-1-carboxylic acid (CID 174958077) is 3-methyl-5-(4-oxobutyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-methyl-5-(4-oxobutyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-methyl-5-(4-oxobutyl)cyclohexane-1-carboxylic acid is CC1CC(CCCC=O)CC(C(=O)O)C1.
What is the InChIKey of 3-methyl-5-(4-oxobutyl)cyclohexane-1-carboxylic acid?
The InChIKey is XTMSCCWTFVRVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-9-6-10(4-2-3-5-13)8-11(7-9)12(14)15/h5,9-11H,2-4,6-8H2,1H3,(H,14,15).
What are the key properties of 3-methyl-5-(4-oxobutyl)cyclohexane-1-carboxylic acid?
3-methyl-5-(4-oxobutyl)cyclohexane-1-carboxylic acid has a molecular weight of 212.29 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(4-oxobutyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 174958077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).