ethyl 2,2-di(cyclohex-2-en-1-yl)-3-oxobutanoate

C18H26O3 — CID 11130042

IUPACethyl 2,2-di(cyclohex-2-en-1-yl)-3-oxobutanoate
SMILESCCOC(=O)C(C(C)=O)(C1C=CCCC1)C1C=CCCC1
InChIInChI=1S/C18H26O3/c1-3-21-17(20)18(14(2)19,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h6,8,10,12,15-16H,3-5,7,9,11,13H2,1-2H3
InChIKeyMJJVFUMLBXPNHS-UHFFFAOYSA-N
MW290.40 g/mol
LogP3.84
Rot. Bonds5

About ethyl 2,2-di(cyclohex-2-en-1-yl)-3-oxobutanoate

ethyl 2,2-di(cyclohex-2-en-1-yl)-3-oxobutanoate (PubChem CID 11130042) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is ethyl 2,2-di(cyclohex-2-en-1-yl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2,2-di(cyclohex-2-en-1-yl)-3-oxobutanoate
PubChem CID11130042
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Nameethyl 2,2-di(cyclohex-2-en-1-yl)-3-oxobutanoate
SMILESCCOC(=O)C(C(C)=O)(C1C=CCCC1)C1C=CCCC1
InChIInChI=1S/C18H26O3/c1-3-21-17(20)18(14(2)19,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h6,8,10,12,15-16H,3-5,7,9,11,13H2,1-2H3
InChIKeyMJJVFUMLBXPNHS-UHFFFAOYSA-N
XLogP3.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-cyclohex-2-en-1-yl-2-prop-2-enylpropanedioate
CID 11044167
ethyl 3-(2-cyclohex-2-en-1-yl-2-hydroxy-2-phenylacetyl)oxypropanoate
CID 173220438
2-cyclohex-2-en-1-yl-2-methylpentan-3-one
CID 59350174
2-cyclohex-2-en-1-ylpent-3-yn-2-yl 2,2-dimethylbutanoate
CID 165059831
2-cyclohex-2-en-1-yl-2-methylbutanoic acid
CID 112704157
diethyl 2-[(Z)-2-(benzenesulfonyl)-2-bromoethenyl]-2-cyclohex-2-en-1-ylpropanedioate
CID 134937656
ethyl 2-amino-3-cyclohex-2-en-1-ylpropanoate
CID 167715364
dimethyl 2-cyclohex-2-en-1-yl-2-(3-methylbuta-1,2-dienyl)propanedioate
CID 12000438
dimethyl 2-but-2-ynyl-2-cyclohex-2-en-1-ylpropanedioate
CID 101150599
cyclohept-2-en-1-yl ethyl carbonate
CID 15310932
(3R)-3-tert-butylcyclohexene
CID 12523764
diethyl 2-[(Z)-2-bromo-2-tert-butylsulfonylethenyl]-2-cyclopent-2-en-1-ylpropanedioate
CID 134936946

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-di(cyclohex-2-en-1-yl)-3-oxobutanoate?
The IUPAC name of ethyl 2,2-di(cyclohex-2-en-1-yl)-3-oxobutanoate (CID 11130042) is ethyl 2,2-di(cyclohex-2-en-1-yl)-3-oxobutanoate.
What is the SMILES notation for ethyl 2,2-di(cyclohex-2-en-1-yl)-3-oxobutanoate?
The canonical SMILES for ethyl 2,2-di(cyclohex-2-en-1-yl)-3-oxobutanoate is CCOC(=O)C(C(C)=O)(C1C=CCCC1)C1C=CCCC1.
What is the InChIKey of ethyl 2,2-di(cyclohex-2-en-1-yl)-3-oxobutanoate?
The InChIKey is MJJVFUMLBXPNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O3/c1-3-21-17(20)18(14(2)19,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h6,8,10,12,15-16H,3-5,7,9,11,13H2,1-2H3.
What are the key properties of ethyl 2,2-di(cyclohex-2-en-1-yl)-3-oxobutanoate?
ethyl 2,2-di(cyclohex-2-en-1-yl)-3-oxobutanoate has a molecular weight of 290.40 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-di(cyclohex-2-en-1-yl)-3-oxobutanoate is sourced from PubChem (CID 11130042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).