3-cyclohexylidene-4-ethoxy-2,2-diethyl-4-oxobutanoic acid

C16H26O4 — CID 70869593

IUPAC3-cyclohexylidene-4-ethoxy-2,2-diethyl-4-oxobutanoic acid
SMILESCCOC(=O)C(=C1CCCCC1)C(CC)(CC)C(=O)O
InChIInChI=1S/C16H26O4/c1-4-16(5-2,15(18)19)13(14(17)20-6-3)12-10-8-7-9-11-12/h4-11H2,1-3H3,(H,18,19)
InChIKeyKQWMLFOVGYRUNQ-UHFFFAOYSA-N
MW282.38 g/mol
LogP3.70
Rot. Bonds6

About 3-cyclohexylidene-4-ethoxy-2,2-diethyl-4-oxobutanoic acid

3-cyclohexylidene-4-ethoxy-2,2-diethyl-4-oxobutanoic acid (PubChem CID 70869593) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is 3-cyclohexylidene-4-ethoxy-2,2-diethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name3-cyclohexylidene-4-ethoxy-2,2-diethyl-4-oxobutanoic acid
PubChem CID70869593
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name3-cyclohexylidene-4-ethoxy-2,2-diethyl-4-oxobutanoic acid
SMILESCCOC(=O)C(=C1CCCCC1)C(CC)(CC)C(=O)O
InChIInChI=1S/C16H26O4/c1-4-16(5-2,15(18)19)13(14(17)20-6-3)12-10-8-7-9-11-12/h4-11H2,1-3H3,(H,18,19)
InChIKeyKQWMLFOVGYRUNQ-UHFFFAOYSA-N
XLogP3.70
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.70
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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Related Compounds

(2S)-3-cyclohexylidene-2-ethyl-2-(2-methylpropyl)butanedioic acid
CID 57229221
ethyl 2-(cyclohepten-1-yl)-2-oxoacetate
CID 14387210
ethyl cycloundecene-1-carboxylate
CID 154164177
ethyl (2E)-2-hydroxy-2-(2-oxocyclohexylidene)acetate
CID 71775973
ethyl 3-cyclohexylidene-2-fluoroprop-2-enoate
CID 132559189
ethyl (2E)-2-(3-methylcyclohexylidene)propanoate
CID 102005567
2-ethoxycarbonyl-2-[(4-ethylphenyl)methyl]butanoic acid
CID 103974511
2-(cyclopropylmethyl)-2-ethoxycarbonylbutanoic acid
CID 103974369
2-ethoxycarbonyl-2-[(2,4,6-trimethylphenyl)methyl]butanoic acid
CID 103974375
ethyl 2-(cycloocten-1-yl)acetate
CID 67663931
magnesium;2,2-diethylpropanedioic acid;hydride
CID 173359738
ethyl 2-(cyclododecen-1-yl)propanoate
CID 57035955

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexylidene-4-ethoxy-2,2-diethyl-4-oxobutanoic acid?
The IUPAC name of 3-cyclohexylidene-4-ethoxy-2,2-diethyl-4-oxobutanoic acid (CID 70869593) is 3-cyclohexylidene-4-ethoxy-2,2-diethyl-4-oxobutanoic acid.
What is the SMILES notation for 3-cyclohexylidene-4-ethoxy-2,2-diethyl-4-oxobutanoic acid?
The canonical SMILES for 3-cyclohexylidene-4-ethoxy-2,2-diethyl-4-oxobutanoic acid is CCOC(=O)C(=C1CCCCC1)C(CC)(CC)C(=O)O.
What is the InChIKey of 3-cyclohexylidene-4-ethoxy-2,2-diethyl-4-oxobutanoic acid?
The InChIKey is KQWMLFOVGYRUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c1-4-16(5-2,15(18)19)13(14(17)20-6-3)12-10-8-7-9-11-12/h4-11H2,1-3H3,(H,18,19).
What are the key properties of 3-cyclohexylidene-4-ethoxy-2,2-diethyl-4-oxobutanoic acid?
3-cyclohexylidene-4-ethoxy-2,2-diethyl-4-oxobutanoic acid has a molecular weight of 282.38 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexylidene-4-ethoxy-2,2-diethyl-4-oxobutanoic acid is sourced from PubChem (CID 70869593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).