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

C11H18O3 — CID 6919096

IUPAC4-(4-methylcyclohexyl)-4-oxobutanoic acid
SMILESCC1CCC(C(=O)CCC(=O)O)CC1
InChIInChI=1S/C11H18O3/c1-8-2-4-9(5-3-8)10(12)6-7-11(13)14/h8-9H,2-7H2,1H3,(H,13,14)
InChIKeyJOWMTYWOBJALGB-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.25
Rot. Bonds4

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

4-(4-methylcyclohexyl)-4-oxobutanoic acid (PubChem CID 6919096) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 4-(4-methylcyclohexyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-methylcyclohexyl)-4-oxobutanoic acid
PubChem CID6919096
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name4-(4-methylcyclohexyl)-4-oxobutanoic acid
SMILESCC1CCC(C(=O)CCC(=O)O)CC1
InChIInChI=1S/C11H18O3/c1-8-2-4-9(5-3-8)10(12)6-7-11(13)14/h8-9H,2-7H2,1H3,(H,13,14)
InChIKeyJOWMTYWOBJALGB-UHFFFAOYSA-N
XLogP2.25
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 ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylcyclohexyl)-4-oxobutanoic acid?
The IUPAC name of 4-(4-methylcyclohexyl)-4-oxobutanoic acid (CID 6919096) is 4-(4-methylcyclohexyl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-methylcyclohexyl)-4-oxobutanoic acid?
The canonical SMILES for 4-(4-methylcyclohexyl)-4-oxobutanoic acid is CC1CCC(C(=O)CCC(=O)O)CC1.
What is the InChIKey of 4-(4-methylcyclohexyl)-4-oxobutanoic acid?
The InChIKey is JOWMTYWOBJALGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-8-2-4-9(5-3-8)10(12)6-7-11(13)14/h8-9H,2-7H2,1H3,(H,13,14).
What are the key properties of 4-(4-methylcyclohexyl)-4-oxobutanoic acid?
4-(4-methylcyclohexyl)-4-oxobutanoic acid has a molecular weight of 198.26 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylcyclohexyl)-4-oxobutanoic acid is sourced from PubChem (CID 6919096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).