methyl 2-methyl-2-(5-oxocyclohex-3-en-1-yl)propanoate

C11H16O3 — CID 11116965

IUPACmethyl 2-methyl-2-(5-oxocyclohex-3-en-1-yl)propanoate
SMILESCOC(=O)C(C)(C)C1CC=CC(=O)C1
InChIInChI=1S/C11H16O3/c1-11(2,10(13)14-3)8-5-4-6-9(12)7-8/h4,6,8H,5,7H2,1-3H3
InChIKeyMOBRHQRMUXDDPC-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.72
Rot. Bonds2

About methyl 2-methyl-2-(5-oxocyclohex-3-en-1-yl)propanoate

methyl 2-methyl-2-(5-oxocyclohex-3-en-1-yl)propanoate (PubChem CID 11116965) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is methyl 2-methyl-2-(5-oxocyclohex-3-en-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-(5-oxocyclohex-3-en-1-yl)propanoate
PubChem CID11116965
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Namemethyl 2-methyl-2-(5-oxocyclohex-3-en-1-yl)propanoate
SMILESCOC(=O)C(C)(C)C1CC=CC(=O)C1
InChIInChI=1S/C11H16O3/c1-11(2,10(13)14-3)8-5-4-6-9(12)7-8/h4,6,8H,5,7H2,1-3H3
InChIKeyMOBRHQRMUXDDPC-UHFFFAOYSA-N
XLogP1.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-Methoxycarbonylmethyl-5-(cis-2-pentenyl)-2-cyclopentenone
CID 44562749
(+/-)-4,5-Didehydrojasmonic acid
CID 25190955
Methyl 2,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 11137754
methyl 2-[3-chloro-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate
CID 25147584
methyl 2-[3-bromo-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate
CID 44562650
Methyl 2-(4-oxo-5-pentylcyclopent-2-en-1-yl)acetate
CID 14192511
2-Cyclohexene-1-carboxylic acid, 2-methyl-6-(1-methylethyl)-4-oxo-, ethyl ester
CID 91120
Ethyl 2,6,6-trimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 90877
4,5-Didehydrojasmonate
CID 135563779
methyl 2-[3-iodo-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate
CID 44562651
propan-2-yl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate
CID 70681997
ethyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate
CID 70684113

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-(5-oxocyclohex-3-en-1-yl)propanoate?
The IUPAC name of methyl 2-methyl-2-(5-oxocyclohex-3-en-1-yl)propanoate (CID 11116965) is methyl 2-methyl-2-(5-oxocyclohex-3-en-1-yl)propanoate.
What is the SMILES notation for methyl 2-methyl-2-(5-oxocyclohex-3-en-1-yl)propanoate?
The canonical SMILES for methyl 2-methyl-2-(5-oxocyclohex-3-en-1-yl)propanoate is COC(=O)C(C)(C)C1CC=CC(=O)C1.
What is the InChIKey of methyl 2-methyl-2-(5-oxocyclohex-3-en-1-yl)propanoate?
The InChIKey is MOBRHQRMUXDDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-11(2,10(13)14-3)8-5-4-6-9(12)7-8/h4,6,8H,5,7H2,1-3H3.
What are the key properties of methyl 2-methyl-2-(5-oxocyclohex-3-en-1-yl)propanoate?
methyl 2-methyl-2-(5-oxocyclohex-3-en-1-yl)propanoate has a molecular weight of 196.25 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-(5-oxocyclohex-3-en-1-yl)propanoate is sourced from PubChem (CID 11116965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).