3-[(2R)-1-methoxy-1,3-dioxobutan-2-yl]-2-methylcyclohexen-1-olate

C12H17O4- — CID 139246308

IUPAC3-[(2R)-1-methoxy-1,3-dioxobutan-2-yl]-2-methylcyclohexen-1-olate
SMILESCOC(=O)[C@@H](C(C)=O)C1CCCC([O-])=C1C
InChIInChI=1S/C12H18O4/c1-7-9(5-4-6-10(7)14)11(8(2)13)12(15)16-3/h9,11,14H,4-6H2,1-3H3/p-1/t9?,11-/m0/s1
InChIKeyKCVRWOJVYBXIKK-UMJHXOGRSA-M
MW225.26 g/mol
LogP0.80
Rot. Bonds3

About 3-[(2R)-1-methoxy-1,3-dioxobutan-2-yl]-2-methylcyclohexen-1-olate

3-[(2R)-1-methoxy-1,3-dioxobutan-2-yl]-2-methylcyclohexen-1-olate (PubChem CID 139246308) has the molecular formula C12H17O4- and a molecular weight of 225.26 g/mol. Its IUPAC name is 3-[(2R)-1-methoxy-1,3-dioxobutan-2-yl]-2-methylcyclohexen-1-olate.

Molecular Properties

Compound Name3-[(2R)-1-methoxy-1,3-dioxobutan-2-yl]-2-methylcyclohexen-1-olate
PubChem CID139246308
Molecular FormulaC12H17O4-
Molecular Weight225.26 g/mol
Exact Mass225.11
IUPAC Name3-[(2R)-1-methoxy-1,3-dioxobutan-2-yl]-2-methylcyclohexen-1-olate
SMILESCOC(=O)[C@@H](C(C)=O)C1CCCC([O-])=C1C
InChIInChI=1S/C12H18O4/c1-7-9(5-4-6-10(7)14)11(8(2)13)12(15)16-3/h9,11,14H,4-6H2,1-3H3/p-1/t9?,11-/m0/s1
InChIKeyKCVRWOJVYBXIKK-UMJHXOGRSA-M
XLogP0.80
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Cyclopentene-1-carboxylic acid, 4-methyl-2-oxo-3-pentyl-, methyl ester
CID 106876
Methyl 2-oxo-5-(propan-2-ylidene)cyclohexanecarboxylate
CID 277115
Methyl 3-oxo-5-(2,6,6-trimethylcyclohexen-1-yl)pentanoate
CID 11054145
Methyl 9-methyl-5-methylidene-2-propanoyldec-8-enoate
CID 137526592
Methyl 2-cyclohex-2-en-1-yl-3-oxobutanoate
CID 14979713
Dimethyl 7-oxo-2,3,4,5,6,7,8,9-octahydro-1H-benzo[7]annulene-cis-2,3-dicarboxylate
CID 73330306
Methyl 7-oxo-2,3,4,5,6,7,8,9-octahydro-1H-benzo[7]annulene-2-carboxylate
CID 73330309
Dimethyl 7-oxo-2,3,4,5,6,7,8,9-octahydro-1H-benzo[7]annulene-trans-2,3-dicarboxylate
CID 73330311
methyl (2R,4Z,7R)-2,7-dimethyl-9-oxocyclonon-4-ene-1-carboxylate
CID 102289875
methyl (2R,4E,7R)-2,7-dimethyl-9-oxocyclonon-4-ene-1-carboxylate
CID 102289877
methyl (2S,4E,7R)-2,7-dimethyl-9-oxocyclonon-4-ene-1-carboxylate
CID 102289879
methyl (2S,4Z,7R)-2,7-dimethyl-9-oxocyclonon-4-ene-1-carboxylate
CID 102289883

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-1-methoxy-1,3-dioxobutan-2-yl]-2-methylcyclohexen-1-olate?
The IUPAC name of 3-[(2R)-1-methoxy-1,3-dioxobutan-2-yl]-2-methylcyclohexen-1-olate (CID 139246308) is 3-[(2R)-1-methoxy-1,3-dioxobutan-2-yl]-2-methylcyclohexen-1-olate.
What is the SMILES notation for 3-[(2R)-1-methoxy-1,3-dioxobutan-2-yl]-2-methylcyclohexen-1-olate?
The canonical SMILES for 3-[(2R)-1-methoxy-1,3-dioxobutan-2-yl]-2-methylcyclohexen-1-olate is COC(=O)[C@@H](C(C)=O)C1CCCC([O-])=C1C.
What is the InChIKey of 3-[(2R)-1-methoxy-1,3-dioxobutan-2-yl]-2-methylcyclohexen-1-olate?
The InChIKey is KCVRWOJVYBXIKK-UMJHXOGRSA-M. The full InChI is InChI=1S/C12H18O4/c1-7-9(5-4-6-10(7)14)11(8(2)13)12(15)16-3/h9,11,14H,4-6H2,1-3H3/p-1/t9?,11-/m0/s1.
What are the key properties of 3-[(2R)-1-methoxy-1,3-dioxobutan-2-yl]-2-methylcyclohexen-1-olate?
3-[(2R)-1-methoxy-1,3-dioxobutan-2-yl]-2-methylcyclohexen-1-olate has a molecular weight of 225.26 g/mol, XLogP of 0.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-1-methoxy-1,3-dioxobutan-2-yl]-2-methylcyclohexen-1-olate is sourced from PubChem (CID 139246308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).