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

C17H24O6 — CID 54696408

IUPACdiethyl (Z)-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/b13-10-
InChIKeyUUKSDFLZGNZACL-RAXLEYEMSA-N
MW324.37 g/mol
LogP2.63
Rot. Bonds5

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

diethyl (Z)-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbut-2-enedioate (PubChem CID 54696408) has the molecular formula C17H24O6 and a molecular weight of 324.37 g/mol. Its IUPAC name is diethyl (Z)-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbut-2-enedioate.

Molecular Properties

Compound Namediethyl (Z)-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbut-2-enedioate
PubChem CID54696408
Molecular FormulaC17H24O6
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Namediethyl (Z)-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/b13-10-
InChIKeyUUKSDFLZGNZACL-RAXLEYEMSA-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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Frequently Asked Questions

What is the IUPAC name of diethyl (Z)-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbut-2-enedioate?
The IUPAC name of diethyl (Z)-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbut-2-enedioate (CID 54696408) is diethyl (Z)-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbut-2-enedioate.
What is the SMILES notation for diethyl (Z)-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbut-2-enedioate?
The canonical SMILES for diethyl (Z)-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 (Z)-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbut-2-enedioate?
The InChIKey is UUKSDFLZGNZACL-RAXLEYEMSA-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/b13-10-.
What are the key properties of diethyl (Z)-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbut-2-enedioate?
diethyl (Z)-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 (Z)-2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbut-2-enedioate is sourced from PubChem (CID 54696408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).