3-cyclohexylidene-4-methoxy-4-oxobutanoic acid

C11H16O4 — CID 12735034

IUPAC3-cyclohexylidene-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C(CC(=O)O)=C1CCCCC1
InChIInChI=1S/C11H16O4/c1-15-11(14)9(7-10(12)13)8-5-3-2-4-6-8/h2-7H2,1H3,(H,12,13)
InChIKeyKOSXPEBJALADGM-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.89
Rot. Bonds3

About 3-cyclohexylidene-4-methoxy-4-oxobutanoic acid

3-cyclohexylidene-4-methoxy-4-oxobutanoic acid (PubChem CID 12735034) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 3-cyclohexylidene-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name3-cyclohexylidene-4-methoxy-4-oxobutanoic acid
PubChem CID12735034
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name3-cyclohexylidene-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C(CC(=O)O)=C1CCCCC1
InChIInChI=1S/C11H16O4/c1-15-11(14)9(7-10(12)13)8-5-3-2-4-6-8/h2-7H2,1H3,(H,12,13)
InChIKeyKOSXPEBJALADGM-UHFFFAOYSA-N
XLogP1.89
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexylidene-4-methoxy-4-oxobutanoic acid?
The IUPAC name of 3-cyclohexylidene-4-methoxy-4-oxobutanoic acid (CID 12735034) is 3-cyclohexylidene-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for 3-cyclohexylidene-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for 3-cyclohexylidene-4-methoxy-4-oxobutanoic acid is COC(=O)C(CC(=O)O)=C1CCCCC1.
What is the InChIKey of 3-cyclohexylidene-4-methoxy-4-oxobutanoic acid?
The InChIKey is KOSXPEBJALADGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-15-11(14)9(7-10(12)13)8-5-3-2-4-6-8/h2-7H2,1H3,(H,12,13).
What are the key properties of 3-cyclohexylidene-4-methoxy-4-oxobutanoic acid?
3-cyclohexylidene-4-methoxy-4-oxobutanoic acid has a molecular weight of 212.24 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexylidene-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 12735034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).