dibutyl 2,4,4-trimethyl-6-oxocyclohexene-1,3-dicarboxylate

C19H30O5 — CID 140656557

IUPACdibutyl 2,4,4-trimethyl-6-oxocyclohexene-1,3-dicarboxylate
SMILESCCCCOC(=O)C1=C(C)C(C(=O)OCCCC)C(C)(C)CC1=O
InChIInChI=1S/C19H30O5/c1-6-8-10-23-17(21)15-13(3)16(18(22)24-11-9-7-2)19(4,5)12-14(15)20/h16H,6-12H2,1-5H3
InChIKeyOQNXTJCLPNBQCP-UHFFFAOYSA-N
MW338.44 g/mol
LogP3.60
Rot. Bonds8

About dibutyl 2,4,4-trimethyl-6-oxocyclohexene-1,3-dicarboxylate

dibutyl 2,4,4-trimethyl-6-oxocyclohexene-1,3-dicarboxylate (PubChem CID 140656557) has the molecular formula C19H30O5 and a molecular weight of 338.44 g/mol. Its IUPAC name is dibutyl 2,4,4-trimethyl-6-oxocyclohexene-1,3-dicarboxylate.

Molecular Properties

Compound Namedibutyl 2,4,4-trimethyl-6-oxocyclohexene-1,3-dicarboxylate
PubChem CID140656557
Molecular FormulaC19H30O5
Molecular Weight338.44 g/mol
Exact Mass338.21
IUPAC Namedibutyl 2,4,4-trimethyl-6-oxocyclohexene-1,3-dicarboxylate
SMILESCCCCOC(=O)C1=C(C)C(C(=O)OCCCC)C(C)(C)CC1=O
InChIInChI=1S/C19H30O5/c1-6-8-10-23-17(21)15-13(3)16(18(22)24-11-9-7-2)19(4,5)12-14(15)20/h16H,6-12H2,1-5H3
InChIKeyOQNXTJCLPNBQCP-UHFFFAOYSA-N
XLogP3.60
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

Cespitularin K
CID 16083137
2-Cyclohexene-1-carboxylic acid, 2-(5-ethoxy-3-methyl-5-oxo-1,3-pentadienyl)-1,3-dimethyl-4-oxo-, ethyl ester, (E,E)-
CID 5466577
(3aR,4R,7S,7aS)-7-ethyl 2,4-dimethyl 3,5-dihexadecyl-1-oxo-3a,4,7,7a-tetrahydro-1H-indene-2,4,7-tricarboxylate
CID 44412241
(3aR,4S,7S,7aS)-7-ethyl 2,4-dimethyl 3,5-dihexadecyl-1-oxo-3a,4,7,7a-tetrahydro-1H-indene-2,4,7-tricarboxylate
CID 44412250
[(1R,4Z,9S,11S)-11-(acetyloxymethyl)-11-methyl-8-methylidene-3-oxo-4-bicyclo[7.2.0]undec-4-enyl]methyl acetate
CID 15601261
[(1S,5E,9R,10S)-6-(methoxymethyl)-10-methyl-2-methylidene-7-oxo-10-bicyclo[7.2.0]undec-5-enyl]methyl acetate
CID 162962243
[(1R,4Z,9S,11R)-11-(acetyloxymethyl)-11-methyl-8-methylidene-3-oxo-4-bicyclo[7.2.0]undec-4-enyl]methyl acetate
CID 162976686
Methyl 5-(3-methoxy-3-oxopropyl)-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134132770
Methyl 5-[(3-methoxycarbonyl-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)methyl]-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134145051
ethyl (1R,3aR,7aS)-1,3a,4,7a-tetramethyl-6-oxo-1,2,3,7-tetrahydroindene-5-carboxylate
CID 166635279
7-O-ethyl 2-O,4-O-dimethyl (3aR,4S,7R,7aS)-3,5-dihexadecyl-1-oxo-3a,4,7,7a-tetrahydroindene-2,4,7-tricarboxylate
CID 10078917
7-O-butyl 2-O,4-O-dimethyl (3aR,4S,7R,7aS)-3,5-dihexadecyl-1-oxo-3a,4,7,7a-tetrahydroindene-2,4,7-tricarboxylate
CID 10373146

Frequently Asked Questions

What is the IUPAC name of dibutyl 2,4,4-trimethyl-6-oxocyclohexene-1,3-dicarboxylate?
The IUPAC name of dibutyl 2,4,4-trimethyl-6-oxocyclohexene-1,3-dicarboxylate (CID 140656557) is dibutyl 2,4,4-trimethyl-6-oxocyclohexene-1,3-dicarboxylate.
What is the SMILES notation for dibutyl 2,4,4-trimethyl-6-oxocyclohexene-1,3-dicarboxylate?
The canonical SMILES for dibutyl 2,4,4-trimethyl-6-oxocyclohexene-1,3-dicarboxylate is CCCCOC(=O)C1=C(C)C(C(=O)OCCCC)C(C)(C)CC1=O.
What is the InChIKey of dibutyl 2,4,4-trimethyl-6-oxocyclohexene-1,3-dicarboxylate?
The InChIKey is OQNXTJCLPNBQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O5/c1-6-8-10-23-17(21)15-13(3)16(18(22)24-11-9-7-2)19(4,5)12-14(15)20/h16H,6-12H2,1-5H3.
What are the key properties of dibutyl 2,4,4-trimethyl-6-oxocyclohexene-1,3-dicarboxylate?
dibutyl 2,4,4-trimethyl-6-oxocyclohexene-1,3-dicarboxylate has a molecular weight of 338.44 g/mol, XLogP of 3.60, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 2,4,4-trimethyl-6-oxocyclohexene-1,3-dicarboxylate is sourced from PubChem (CID 140656557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).