2-cyclohexyl-3-methylidene-2-(2-oxobutyl)butanedioic acid

C15H22O5 — CID 22289024

IUPAC2-cyclohexyl-3-methylidene-2-(2-oxobutyl)butanedioic acid
SMILESC=C(C(=O)O)C(CC(=O)CC)(C(=O)O)C1CCCCC1
InChIInChI=1S/C15H22O5/c1-3-12(16)9-15(14(19)20,10(2)13(17)18)11-7-5-4-6-8-11/h11H,2-9H2,1H3,(H,17,18)(H,19,20)
InChIKeyANEVGTIJQYEYIM-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.65
Rot. Bonds7

About 2-cyclohexyl-3-methylidene-2-(2-oxobutyl)butanedioic acid

2-cyclohexyl-3-methylidene-2-(2-oxobutyl)butanedioic acid (PubChem CID 22289024) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-cyclohexyl-3-methylidene-2-(2-oxobutyl)butanedioic acid.

Molecular Properties

Compound Name2-cyclohexyl-3-methylidene-2-(2-oxobutyl)butanedioic acid
PubChem CID22289024
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Name2-cyclohexyl-3-methylidene-2-(2-oxobutyl)butanedioic acid
SMILESC=C(C(=O)O)C(CC(=O)CC)(C(=O)O)C1CCCCC1
InChIInChI=1S/C15H22O5/c1-3-12(16)9-15(14(19)20,10(2)13(17)18)11-7-5-4-6-8-11/h11H,2-9H2,1H3,(H,17,18)(H,19,20)
InChIKeyANEVGTIJQYEYIM-UHFFFAOYSA-N
XLogP2.65
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.65
H-Bond Donors ≤ 52
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 2-cyclohexyl-3-methylidene-2-(2-oxobutyl)butanedioic acid?
The IUPAC name of 2-cyclohexyl-3-methylidene-2-(2-oxobutyl)butanedioic acid (CID 22289024) is 2-cyclohexyl-3-methylidene-2-(2-oxobutyl)butanedioic acid.
What is the SMILES notation for 2-cyclohexyl-3-methylidene-2-(2-oxobutyl)butanedioic acid?
The canonical SMILES for 2-cyclohexyl-3-methylidene-2-(2-oxobutyl)butanedioic acid is C=C(C(=O)O)C(CC(=O)CC)(C(=O)O)C1CCCCC1.
What is the InChIKey of 2-cyclohexyl-3-methylidene-2-(2-oxobutyl)butanedioic acid?
The InChIKey is ANEVGTIJQYEYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5/c1-3-12(16)9-15(14(19)20,10(2)13(17)18)11-7-5-4-6-8-11/h11H,2-9H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-cyclohexyl-3-methylidene-2-(2-oxobutyl)butanedioic acid?
2-cyclohexyl-3-methylidene-2-(2-oxobutyl)butanedioic acid has a molecular weight of 282.34 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-3-methylidene-2-(2-oxobutyl)butanedioic acid is sourced from PubChem (CID 22289024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).