3-cyclohexyl-2-oxopropanoic acid

C9H14O3 — CID 11953639

IUPAC3-cyclohexyl-2-oxopropanoic acid
SMILESO=C(O)C(=O)CC1CCCCC1
InChIInChI=1S/C9H14O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h7H,1-6H2,(H,11,12)
InChIKeyZKQKNYMCJALGFK-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.61
Rot. Bonds3

About 3-cyclohexyl-2-oxopropanoic acid

3-cyclohexyl-2-oxopropanoic acid (PubChem CID 11953639) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 3-cyclohexyl-2-oxopropanoic acid.

Molecular Properties

Compound Name3-cyclohexyl-2-oxopropanoic acid
PubChem CID11953639
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name3-cyclohexyl-2-oxopropanoic acid
SMILESO=C(O)C(=O)CC1CCCCC1
InChIInChI=1S/C9H14O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h7H,1-6H2,(H,11,12)
InChIKeyZKQKNYMCJALGFK-UHFFFAOYSA-N
XLogP1.61
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-oxopropanoic acid?
The IUPAC name of 3-cyclohexyl-2-oxopropanoic acid (CID 11953639) is 3-cyclohexyl-2-oxopropanoic acid.
What is the SMILES notation for 3-cyclohexyl-2-oxopropanoic acid?
The canonical SMILES for 3-cyclohexyl-2-oxopropanoic acid is O=C(O)C(=O)CC1CCCCC1.
What is the InChIKey of 3-cyclohexyl-2-oxopropanoic acid?
The InChIKey is ZKQKNYMCJALGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h7H,1-6H2,(H,11,12).
What are the key properties of 3-cyclohexyl-2-oxopropanoic acid?
3-cyclohexyl-2-oxopropanoic acid has a molecular weight of 170.21 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-oxopropanoic acid is sourced from PubChem (CID 11953639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).