diethyl 2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbut-2-enedioate

C17H24O6 — CID 54716501

IUPACdiethyl 2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbut-2-enedioate
SMILESCCOC(=O)C(C)=C(C(=O)OCC)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C17H24O6/c1-6-22-15(20)10(3)13(16(21)23-7-2)14-11(18)8-17(4,5)9-12(14)19/h18H,6-9H2,1-5H3
InChIKeyUUKSDFLZGNZACL-UHFFFAOYSA-N
MW324.37 g/mol
LogP2.63
Rot. Bonds5

About diethyl 2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbut-2-enedioate

diethyl 2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbut-2-enedioate (PubChem CID 54716501) has the molecular formula C17H24O6 and a molecular weight of 324.37 g/mol. Its IUPAC name is diethyl 2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbut-2-enedioate.

Molecular Properties

Compound Namediethyl 2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbut-2-enedioate
PubChem CID54716501
Molecular FormulaC17H24O6
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Namediethyl 2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbut-2-enedioate
SMILESCCOC(=O)C(C)=C(C(=O)OCC)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C17H24O6/c1-6-22-15(20)10(3)13(16(21)23-7-2)14-11(18)8-17(4,5)9-12(14)19/h18H,6-9H2,1-5H3
InChIKeyUUKSDFLZGNZACL-UHFFFAOYSA-N
XLogP2.63
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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
2-Butyl-2-(3,5-dibutyl-4-hydroxy-6-oxopyran-2-yl)octanal
CID 54732424
Ethyl 7,7-dimethyl-2,5-dioxo-6,8-dihydrochromene-4-carboxylate
CID 102258169
Methyl 2-[4-ethenyl-2-methoxy-6-oxo-4-(prop-2-enoxymethyl)cyclohexen-1-yl]prop-2-enoate
CID 134882739
Methyl 2-[4-ethenyl-4-(hydroxymethyl)-2-methoxy-6-oxocyclohexen-1-yl]prop-2-enoate
CID 134995497
Methyl 7,7-dimethyl-2,5-dioxo-6,8-dihydrochromene-4-carboxylate
CID 21772042
Ethyl 5-hydroxy-2,6,6-trimethylcyclohex-1-ene-1-carboxylate
CID 53439030
2-ethyl-3-methyl-2-(4-methyl-6-oxo-5,7-dihydro-3H-2-benzofuran-5-yl)butanoic acid
CID 66643944
Ethyl 2-hydroxy-3,3-dimethylcyclohex-1-enecarboxylate
CID 67126624
2-(5-Butoxy-1-cyclohexyl-1-oxopentan-3-ylidene)butanedioic acid
CID 69809878
2-(1-Cyclohexyl-5-ethoxy-1-oxopentan-3-ylidene)butanedioic acid
CID 69811756
4-Hydroxy-5-(2-hydroxy-6-oxocyclohexen-1-yl)-2-methyl-2,3-dihydropyran-6-one
CID 69959335

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbut-2-enedioate?
The IUPAC name of diethyl 2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbut-2-enedioate (CID 54716501) is diethyl 2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbut-2-enedioate.
What is the SMILES notation for diethyl 2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbut-2-enedioate?
The canonical SMILES for diethyl 2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbut-2-enedioate is CCOC(=O)C(C)=C(C(=O)OCC)C1=C(O)CC(C)(C)CC1=O.
What is the InChIKey of diethyl 2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbut-2-enedioate?
The InChIKey is UUKSDFLZGNZACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O6/c1-6-22-15(20)10(3)13(16(21)23-7-2)14-11(18)8-17(4,5)9-12(14)19/h18H,6-9H2,1-5H3.
What are the key properties of diethyl 2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbut-2-enedioate?
diethyl 2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbut-2-enedioate has a molecular weight of 324.37 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbut-2-enedioate is sourced from PubChem (CID 54716501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).