methyl 2-[(1R)-1,3,3-trimethyl-2-methylidene-6-oxocyclohexyl]acetate

C13H20O3 — CID 11447431

IUPACmethyl 2-[(1R)-1,3,3-trimethyl-2-methylidene-6-oxocyclohexyl]acetate
SMILESC=C1C(C)(C)CCC(=O)[C@]1(C)CC(=O)OC
InChIInChI=1S/C13H20O3/c1-9-12(2,3)7-6-10(14)13(9,4)8-11(15)16-5/h1,6-8H2,2-5H3/t13-/m1/s1
InChIKeyMHDQDSRCJNJQJS-CYBMUJFWSA-N
MW224.30 g/mol
LogP2.50
Rot. Bonds2

About methyl 2-[(1R)-1,3,3-trimethyl-2-methylidene-6-oxocyclohexyl]acetate

methyl 2-[(1R)-1,3,3-trimethyl-2-methylidene-6-oxocyclohexyl]acetate (PubChem CID 11447431) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is methyl 2-[(1R)-1,3,3-trimethyl-2-methylidene-6-oxocyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R)-1,3,3-trimethyl-2-methylidene-6-oxocyclohexyl]acetate
PubChem CID11447431
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Namemethyl 2-[(1R)-1,3,3-trimethyl-2-methylidene-6-oxocyclohexyl]acetate
SMILESC=C1C(C)(C)CCC(=O)[C@]1(C)CC(=O)OC
InChIInChI=1S/C13H20O3/c1-9-12(2,3)7-6-10(14)13(9,4)8-11(15)16-5/h1,6-8H2,2-5H3/t13-/m1/s1
InChIKeyMHDQDSRCJNJQJS-CYBMUJFWSA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-[(1R)-1,3,3-trimethyl-2-methylidene-6-oxocyclohexyl]acetate with MolForge

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Related Compounds

ethyl 3-oxo-4-[(1R)-1,3,3-trimethyl-2-methylidenecyclohexyl]butanoate
CID 102243752
Ethyl 1-ethyl-3-methylidenecyclohexane-1-carboxylate
CID 10375439
Methyl 1-acetyl-2-methylidenecyclohexane-1-carboxylate
CID 85613081
Ethyl 4-methyl-2-[(1-methyl-3-oxocyclohexyl)methyl]pent-4-enoate
CID 101265618
ethyl 2-[(1S,3R,6R)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohexyl]acetate
CID 134961644
methyl (1S)-1-acetyl-2-methylidenecyclohexane-1-carboxylate
CID 135075606
Methyl 1-(2-methylprop-2-enyl)cyclohexane-1-carboxylate
CID 154710779
Methyl 2-[1-(1-fluoroethenyl)-3,3,5,5-tetramethylcyclohexyl]acetate
CID 165474243
Methyl 2-[1-(1-fluoroethenyl)-3,3,5-trimethylcyclohexyl]acetate
CID 165483702
Methyl 2-[1-(1-fluoroethenyl)-3-methylcyclohexyl]acetate
CID 165483705
Methyl 2-[1-(1-fluoroethenyl)-3,5-dimethylcyclohexyl]acetate
CID 165871926
Cyclohexanebutanoic acid, 2,2-dimethyl-6-methylene-, methyl ester
CID 550288

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R)-1,3,3-trimethyl-2-methylidene-6-oxocyclohexyl]acetate?
The IUPAC name of methyl 2-[(1R)-1,3,3-trimethyl-2-methylidene-6-oxocyclohexyl]acetate (CID 11447431) is methyl 2-[(1R)-1,3,3-trimethyl-2-methylidene-6-oxocyclohexyl]acetate.
What is the SMILES notation for methyl 2-[(1R)-1,3,3-trimethyl-2-methylidene-6-oxocyclohexyl]acetate?
The canonical SMILES for methyl 2-[(1R)-1,3,3-trimethyl-2-methylidene-6-oxocyclohexyl]acetate is C=C1C(C)(C)CCC(=O)[C@]1(C)CC(=O)OC.
What is the InChIKey of methyl 2-[(1R)-1,3,3-trimethyl-2-methylidene-6-oxocyclohexyl]acetate?
The InChIKey is MHDQDSRCJNJQJS-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H20O3/c1-9-12(2,3)7-6-10(14)13(9,4)8-11(15)16-5/h1,6-8H2,2-5H3/t13-/m1/s1.
What are the key properties of methyl 2-[(1R)-1,3,3-trimethyl-2-methylidene-6-oxocyclohexyl]acetate?
methyl 2-[(1R)-1,3,3-trimethyl-2-methylidene-6-oxocyclohexyl]acetate has a molecular weight of 224.30 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R)-1,3,3-trimethyl-2-methylidene-6-oxocyclohexyl]acetate is sourced from PubChem (CID 11447431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).