4-(1-methylcyclohexyl)-4-oxobutanoic acid

C11H18O3 — CID 10512167

IUPAC4-(1-methylcyclohexyl)-4-oxobutanoic acid
SMILESCC1(C(=O)CCC(=O)O)CCCCC1
InChIInChI=1S/C11H18O3/c1-11(7-3-2-4-8-11)9(12)5-6-10(13)14/h2-8H2,1H3,(H,13,14)
InChIKeyUAWMJPHDJHRQSQ-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.39
Rot. Bonds4

About 4-(1-methylcyclohexyl)-4-oxobutanoic acid

4-(1-methylcyclohexyl)-4-oxobutanoic acid (PubChem CID 10512167) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 4-(1-methylcyclohexyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(1-methylcyclohexyl)-4-oxobutanoic acid
PubChem CID10512167
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name4-(1-methylcyclohexyl)-4-oxobutanoic acid
SMILESCC1(C(=O)CCC(=O)O)CCCCC1
InChIInChI=1S/C11H18O3/c1-11(7-3-2-4-8-11)9(12)5-6-10(13)14/h2-8H2,1H3,(H,13,14)
InChIKeyUAWMJPHDJHRQSQ-UHFFFAOYSA-N
XLogP2.39
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methylcyclohexyl)-4-oxobutanoic acid?
The IUPAC name of 4-(1-methylcyclohexyl)-4-oxobutanoic acid (CID 10512167) is 4-(1-methylcyclohexyl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(1-methylcyclohexyl)-4-oxobutanoic acid?
The canonical SMILES for 4-(1-methylcyclohexyl)-4-oxobutanoic acid is CC1(C(=O)CCC(=O)O)CCCCC1.
What is the InChIKey of 4-(1-methylcyclohexyl)-4-oxobutanoic acid?
The InChIKey is UAWMJPHDJHRQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-11(7-3-2-4-8-11)9(12)5-6-10(13)14/h2-8H2,1H3,(H,13,14).
What are the key properties of 4-(1-methylcyclohexyl)-4-oxobutanoic acid?
4-(1-methylcyclohexyl)-4-oxobutanoic acid has a molecular weight of 198.26 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylcyclohexyl)-4-oxobutanoic acid is sourced from PubChem (CID 10512167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).