2-(2-cyclohexyl-2-oxoethyl)-2-ethyl-3-methylidenebutanedioic acid

C15H22O5 — CID 22289453

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

About 2-(2-cyclohexyl-2-oxoethyl)-2-ethyl-3-methylidenebutanedioic acid

2-(2-cyclohexyl-2-oxoethyl)-2-ethyl-3-methylidenebutanedioic acid (PubChem CID 22289453) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-(2-cyclohexyl-2-oxoethyl)-2-ethyl-3-methylidenebutanedioic acid.

Molecular Properties

Compound Name2-(2-cyclohexyl-2-oxoethyl)-2-ethyl-3-methylidenebutanedioic acid
PubChem CID22289453
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Name2-(2-cyclohexyl-2-oxoethyl)-2-ethyl-3-methylidenebutanedioic acid
SMILESC=C(C(=O)O)C(CC)(CC(=O)C1CCCCC1)C(=O)O
InChIInChI=1S/C15H22O5/c1-3-15(14(19)20,10(2)13(17)18)9-12(16)11-7-5-4-6-8-11/h11H,2-9H2,1H3,(H,17,18)(H,19,20)
InChIKeyOZJSCDOXTCNANP-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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Related Compounds

2-(2-cyclohexyl-2-oxoethyl)-2-(2-ethoxyethyl)-3-methylidenebutanedioic acid
CID 22289247
1-cycloheptyl-3,3,3-trifluoropropan-1-one
CID 82932563
1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-1-one
CID 58810825
3,3-dicyclohexyl-2,2-dimethyl-4-methylidenepentanedioic acid
CID 54561732
3-amino-1-cyclopentyl-3-methylbutan-1-one
CID 82412671
1-cycloheptyl-3-methoxy-3-methylbutan-1-one
CID 103023457
1-cycloheptylbutan-1-one
CID 54353743
magnesium;2-cyclohexyl-2-ethylpropanedioic acid;hydride
CID 174968712
(2S)-2-(2-cyclohexyl-2-oxoethyl)-2-methylhexanenitrile
CID 134943146
1-[(4Z)-cyclooct-4-en-1-yl]-3,3-dimethylbutan-1-one
CID 58281125
(Z)-3-cyclohexyl-2-ethylbut-2-enoic acid
CID 165441204
4-cyclohexyl-N,N-dimethyl-4-oxobutanamide
CID 138966505

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclohexyl-2-oxoethyl)-2-ethyl-3-methylidenebutanedioic acid?
The IUPAC name of 2-(2-cyclohexyl-2-oxoethyl)-2-ethyl-3-methylidenebutanedioic acid (CID 22289453) is 2-(2-cyclohexyl-2-oxoethyl)-2-ethyl-3-methylidenebutanedioic acid.
What is the SMILES notation for 2-(2-cyclohexyl-2-oxoethyl)-2-ethyl-3-methylidenebutanedioic acid?
The canonical SMILES for 2-(2-cyclohexyl-2-oxoethyl)-2-ethyl-3-methylidenebutanedioic acid is C=C(C(=O)O)C(CC)(CC(=O)C1CCCCC1)C(=O)O.
What is the InChIKey of 2-(2-cyclohexyl-2-oxoethyl)-2-ethyl-3-methylidenebutanedioic acid?
The InChIKey is OZJSCDOXTCNANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5/c1-3-15(14(19)20,10(2)13(17)18)9-12(16)11-7-5-4-6-8-11/h11H,2-9H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-(2-cyclohexyl-2-oxoethyl)-2-ethyl-3-methylidenebutanedioic acid?
2-(2-cyclohexyl-2-oxoethyl)-2-ethyl-3-methylidenebutanedioic 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-(2-cyclohexyl-2-oxoethyl)-2-ethyl-3-methylidenebutanedioic acid is sourced from PubChem (CID 22289453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).