Methyl 2-oxo-5-(propan-2-ylidene)cyclohexanecarboxylate

C11H16O3 — CID 277115

IUPACmethyl 2-oxo-5-propan-2-ylidenecyclohexane-1-carboxylate
SMILESCC(=C1CCC(=O)C(C1)C(=O)OC)C
InChIInChI=1S/C11H16O3/c1-7(2)8-4-5-10(12)9(6-8)11(13)14-3/h9H,4-6H2,1-3H3
InChIKeyGRBXISDLYHQKMO-UHFFFAOYSA-N
MW196.24 g/mol
LogP1.60
Rot. Bonds2

About Methyl 2-oxo-5-(propan-2-ylidene)cyclohexanecarboxylate

Methyl 2-oxo-5-(propan-2-ylidene)cyclohexanecarboxylate (PubChem CID 277115) has the molecular formula C11H16O3 and a molecular weight of 196.24 g/mol. Its IUPAC name is methyl 2-oxo-5-propan-2-ylidenecyclohexane-1-carboxylate.

Molecular Properties

Compound NameMethyl 2-oxo-5-(propan-2-ylidene)cyclohexanecarboxylate
PubChem CID277115
Molecular FormulaC11H16O3
Molecular Weight196.24 g/mol
Exact Mass196.11
IUPAC Namemethyl 2-oxo-5-propan-2-ylidenecyclohexane-1-carboxylate
SMILESCC(=C1CCC(=O)C(C1)C(=O)OC)C
InChIInChI=1S/C11H16O3/c1-7(2)8-4-5-10(12)9(6-8)11(13)14-3/h9H,4-6H2,1-3H3
InChIKeyGRBXISDLYHQKMO-UHFFFAOYSA-N
XLogP1.60
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity285

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.24
LogP ≤ 51.60
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

3-Cyclopentene-1-carboxylic acid, 4-methyl-2-oxo-3-pentyl-, methyl ester
CID 106876
Methyl 5-methylidene-2-oxocyclohexane-1-carboxylate
CID 10866728
3-Cyclopentene-1-carboxylic acid, 4-methyl-2-oxo-3-pentyl-, ethyl ester
CID 111371
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-(2-propan-2-ylidenecyclohexyl)acetate
CID 13291569
Methyl 4,6-dimethyl-3-oxohept-6-enoate
CID 14289181
methyl (E)-4,6-dimethyl-3-oxooct-6-enoate
CID 14289182
Methyl 2-acetyl-4,5-dimethyl-4-hexenoate
CID 14448642
Methyl 2-cyclohex-2-en-1-yl-3-oxobutanoate
CID 14979713
Methyl 7-oxo-2,3,4,5,6,7,8,9-octahydro-1H-benzo[7]annulene-2-carboxylate
CID 73330309
Dimethyl 2-(4,5-dimethylhex-4-enyl)propanedioate
CID 102294598

Frequently Asked Questions

What is the IUPAC name of Methyl 2-oxo-5-(propan-2-ylidene)cyclohexanecarboxylate?
The IUPAC name of Methyl 2-oxo-5-(propan-2-ylidene)cyclohexanecarboxylate (CID 277115) is methyl 2-oxo-5-propan-2-ylidenecyclohexane-1-carboxylate.
What is the SMILES notation for Methyl 2-oxo-5-(propan-2-ylidene)cyclohexanecarboxylate?
The canonical SMILES for Methyl 2-oxo-5-(propan-2-ylidene)cyclohexanecarboxylate is CC(=C1CCC(=O)C(C1)C(=O)OC)C.
What is the InChIKey of Methyl 2-oxo-5-(propan-2-ylidene)cyclohexanecarboxylate?
The InChIKey is GRBXISDLYHQKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-7(2)8-4-5-10(12)9(6-8)11(13)14-3/h9H,4-6H2,1-3H3.
What are the key properties of Methyl 2-oxo-5-(propan-2-ylidene)cyclohexanecarboxylate?
Methyl 2-oxo-5-(propan-2-ylidene)cyclohexanecarboxylate has a molecular weight of 196.24 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 2-oxo-5-(propan-2-ylidene)cyclohexanecarboxylate is sourced from PubChem (CID 277115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).