4-(4,4-dimethylcyclohexyl)-4-oxobutanoic acid

C12H20O3 — CID 10584661

IUPAC4-(4,4-dimethylcyclohexyl)-4-oxobutanoic acid
SMILESCC1(C)CCC(C(=O)CCC(=O)O)CC1
InChIInChI=1S/C12H20O3/c1-12(2)7-5-9(6-8-12)10(13)3-4-11(14)15/h9H,3-8H2,1-2H3,(H,14,15)
InChIKeySNUKEYCZVRMXLM-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.64
Rot. Bonds4

About 4-(4,4-dimethylcyclohexyl)-4-oxobutanoic acid

4-(4,4-dimethylcyclohexyl)-4-oxobutanoic acid (PubChem CID 10584661) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 4-(4,4-dimethylcyclohexyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4,4-dimethylcyclohexyl)-4-oxobutanoic acid
PubChem CID10584661
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name4-(4,4-dimethylcyclohexyl)-4-oxobutanoic acid
SMILESCC1(C)CCC(C(=O)CCC(=O)O)CC1
InChIInChI=1S/C12H20O3/c1-12(2)7-5-9(6-8-12)10(13)3-4-11(14)15/h9H,3-8H2,1-2H3,(H,14,15)
InChIKeySNUKEYCZVRMXLM-UHFFFAOYSA-N
XLogP2.64
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4,4-dimethylcyclohexyl)-4-oxobutanoic acid?
The IUPAC name of 4-(4,4-dimethylcyclohexyl)-4-oxobutanoic acid (CID 10584661) is 4-(4,4-dimethylcyclohexyl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(4,4-dimethylcyclohexyl)-4-oxobutanoic acid?
The canonical SMILES for 4-(4,4-dimethylcyclohexyl)-4-oxobutanoic acid is CC1(C)CCC(C(=O)CCC(=O)O)CC1.
What is the InChIKey of 4-(4,4-dimethylcyclohexyl)-4-oxobutanoic acid?
The InChIKey is SNUKEYCZVRMXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-12(2)7-5-9(6-8-12)10(13)3-4-11(14)15/h9H,3-8H2,1-2H3,(H,14,15).
What are the key properties of 4-(4,4-dimethylcyclohexyl)-4-oxobutanoic acid?
4-(4,4-dimethylcyclohexyl)-4-oxobutanoic acid has a molecular weight of 212.29 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dimethylcyclohexyl)-4-oxobutanoic acid is sourced from PubChem (CID 10584661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).