methylcyclohexane;4-oxobutanoic acid

C11H20O3 — CID 142134690

IUPACmethylcyclohexane;4-oxobutanoic acid
SMILESCC1CCCCC1.O=CCCC(=O)O
InChIInChI=1S/C7H14.C4H6O3/c1-7-5-3-2-4-6-7;5-3-1-2-4(6)7/h7H,2-6H2,1H3;3H,1-2H2,(H,6,7)
InChIKeyBFWCBPABQZAYEG-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.64
Rot. Bonds3

About methylcyclohexane;4-oxobutanoic acid

methylcyclohexane;4-oxobutanoic acid (PubChem CID 142134690) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is methylcyclohexane;4-oxobutanoic acid.

Molecular Properties

Compound Namemethylcyclohexane;4-oxobutanoic acid
PubChem CID142134690
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Namemethylcyclohexane;4-oxobutanoic acid
SMILESCC1CCCCC1.O=CCCC(=O)O
InChIInChI=1S/C7H14.C4H6O3/c1-7-5-3-2-4-6-7;5-3-1-2-4(6)7/h7H,2-6H2,1H3;3H,1-2H2,(H,6,7)
InChIKeyBFWCBPABQZAYEG-UHFFFAOYSA-N
XLogP2.64
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,4-dimethylpiperidin-1-ium;methanol;4-oxobutanoic acid
CID 142876201
butanedioic acid;cyclobutane
CID 157277656
carboxy hydrogen carbonate;methylcyclohexane
CID 22447138
1,6-dimethylcycloundecane
CID 91298161
cyclohexane;methylcyclopentane
CID 20788572
4-hydroxybutanoic acid;4-oxobutanoic acid
CID 89310122
4-[(3R)-3-methylpiperidin-1-yl]-4-oxobutanoic acid
CID 40543101
ethane;methylcyclooctane;molecular hydrogen
CID 142068181
5-cyclopentyl-4-methylpent-4-enal
CID 78076892
2-aminopropanoic acid;methylcyclohexane
CID 145362127
methylcyclohexane;4-methylpent-3-en-2-one
CID 174586024
ethane;methylcyclohexane;methylcyclopentane
CID 159395989

Frequently Asked Questions

What is the IUPAC name of methylcyclohexane;4-oxobutanoic acid?
The IUPAC name of methylcyclohexane;4-oxobutanoic acid (CID 142134690) is methylcyclohexane;4-oxobutanoic acid.
What is the SMILES notation for methylcyclohexane;4-oxobutanoic acid?
The canonical SMILES for methylcyclohexane;4-oxobutanoic acid is CC1CCCCC1.O=CCCC(=O)O.
What is the InChIKey of methylcyclohexane;4-oxobutanoic acid?
The InChIKey is BFWCBPABQZAYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14.C4H6O3/c1-7-5-3-2-4-6-7;5-3-1-2-4(6)7/h7H,2-6H2,1H3;3H,1-2H2,(H,6,7).
What are the key properties of methylcyclohexane;4-oxobutanoic acid?
methylcyclohexane;4-oxobutanoic acid has a molecular weight of 200.28 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methylcyclohexane;4-oxobutanoic acid is sourced from PubChem (CID 142134690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).