methyl 2-[(1S,5R)-5-methyl-2-methylidene-3-oxocyclohexyl]acetate

C11H16O3 — CID 138981325

IUPACmethyl 2-[(1S,5R)-5-methyl-2-methylidene-3-oxocyclohexyl]acetate
SMILESC=C1C(=O)C[C@H](C)C[C@H]1CC(=O)OC
InChIInChI=1S/C11H16O3/c1-7-4-9(6-11(13)14-3)8(2)10(12)5-7/h7,9H,2,4-6H2,1,3H3/t7-,9+/m1/s1
InChIKeyGIJUEHKMWQHBAV-APPZFPTMSA-N
MW196.25 g/mol
LogP1.72
Rot. Bonds2

About methyl 2-[(1S,5R)-5-methyl-2-methylidene-3-oxocyclohexyl]acetate

methyl 2-[(1S,5R)-5-methyl-2-methylidene-3-oxocyclohexyl]acetate (PubChem CID 138981325) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is methyl 2-[(1S,5R)-5-methyl-2-methylidene-3-oxocyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,5R)-5-methyl-2-methylidene-3-oxocyclohexyl]acetate
PubChem CID138981325
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Namemethyl 2-[(1S,5R)-5-methyl-2-methylidene-3-oxocyclohexyl]acetate
SMILESC=C1C(=O)C[C@H](C)C[C@H]1CC(=O)OC
InChIInChI=1S/C11H16O3/c1-7-4-9(6-11(13)14-3)8(2)10(12)5-7/h7,9H,2,4-6H2,1,3H3/t7-,9+/m1/s1
InChIKeyGIJUEHKMWQHBAV-APPZFPTMSA-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

Computed Properties (RDKit)

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

Analyze methyl 2-[(1S,5R)-5-methyl-2-methylidene-3-oxocyclohexyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[[(1R,2S)-2-methyl-6-oxocyclohexyl]methyl]prop-2-enoate
CID 11844673
Methyl 2-(2-acetylcyclohex-2-en-1-yl)acetate
CID 101166728
methyl 3-[(4R)-4-methyl-6-oxocyclohexen-1-yl]propanoate
CID 102131587
Methyl 2-methyl-5-(1-methylvinyl)-3-oxocyclohexaneacetate
CID 21149867
methyl 2-[(1R,4R)-4-methyl-3-oxo-4-(4-oxopentyl)cyclohexyl]prop-2-enoate
CID 163048556
Methyl 2-[(2-oxocyclohexyl)methyl]prop-2-enoate
CID 10420206
Methyl 5-oxo-3-prop-2-enyloctanoate
CID 71479719
Ethyl 2-[(5-methyl-2-oxocyclohexyl)methyl]prop-2-enoate
CID 177554810
Cyclohexanecarboxylic acid, 4-(1-methylethenyl)-, methyl ester
CID 10397445
Methyl 4-oxo-3-prop-2-enylcyclohexane-1-carboxylate
CID 13616902
Methyl 2-(2-methylidene-3-oxocyclopentyl)acetate
CID 53857575
Methyl 2-(3-methylidene-4-oxocyclopentyl)acetate
CID 53939983

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,5R)-5-methyl-2-methylidene-3-oxocyclohexyl]acetate?
The IUPAC name of methyl 2-[(1S,5R)-5-methyl-2-methylidene-3-oxocyclohexyl]acetate (CID 138981325) is methyl 2-[(1S,5R)-5-methyl-2-methylidene-3-oxocyclohexyl]acetate.
What is the SMILES notation for methyl 2-[(1S,5R)-5-methyl-2-methylidene-3-oxocyclohexyl]acetate?
The canonical SMILES for methyl 2-[(1S,5R)-5-methyl-2-methylidene-3-oxocyclohexyl]acetate is C=C1C(=O)C[C@H](C)C[C@H]1CC(=O)OC.
What is the InChIKey of methyl 2-[(1S,5R)-5-methyl-2-methylidene-3-oxocyclohexyl]acetate?
The InChIKey is GIJUEHKMWQHBAV-APPZFPTMSA-N. The full InChI is InChI=1S/C11H16O3/c1-7-4-9(6-11(13)14-3)8(2)10(12)5-7/h7,9H,2,4-6H2,1,3H3/t7-,9+/m1/s1.
What are the key properties of methyl 2-[(1S,5R)-5-methyl-2-methylidene-3-oxocyclohexyl]acetate?
methyl 2-[(1S,5R)-5-methyl-2-methylidene-3-oxocyclohexyl]acetate 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-[(1S,5R)-5-methyl-2-methylidene-3-oxocyclohexyl]acetate is sourced from PubChem (CID 138981325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).