methyl (6R)-3,3-dimethyl-2-oxo-6-prop-2-enylcyclohexane-1-carboxylate

C13H20O3 — CID 102576008

IUPACmethyl (6R)-3,3-dimethyl-2-oxo-6-prop-2-enylcyclohexane-1-carboxylate
SMILESC=CC[C@H]1CCC(C)(C)C(=O)C1C(=O)OC
InChIInChI=1S/C13H20O3/c1-5-6-9-7-8-13(2,3)11(14)10(9)12(15)16-4/h5,9-10H,1,6-8H2,2-4H3/t9-,10?/m0/s1
InChIKeyCBOIHKGAGYUAHH-RGURZIINSA-N
MW224.30 g/mol
LogP2.36
Rot. Bonds3

About methyl (6R)-3,3-dimethyl-2-oxo-6-prop-2-enylcyclohexane-1-carboxylate

methyl (6R)-3,3-dimethyl-2-oxo-6-prop-2-enylcyclohexane-1-carboxylate (PubChem CID 102576008) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is methyl (6R)-3,3-dimethyl-2-oxo-6-prop-2-enylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (6R)-3,3-dimethyl-2-oxo-6-prop-2-enylcyclohexane-1-carboxylate
PubChem CID102576008
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Namemethyl (6R)-3,3-dimethyl-2-oxo-6-prop-2-enylcyclohexane-1-carboxylate
SMILESC=CC[C@H]1CCC(C)(C)C(=O)C1C(=O)OC
InChIInChI=1S/C13H20O3/c1-5-6-9-7-8-13(2,3)11(14)10(9)12(15)16-4/h5,9-10H,1,6-8H2,2-4H3/t9-,10?/m0/s1
InChIKeyCBOIHKGAGYUAHH-RGURZIINSA-N
XLogP2.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.36
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

Ethyl 2-oxo-1-(prop-2-en-1-yl)cyclohexane-1-carboxylate
CID 300027
methyl 2-[(1S,2S)-2-[(1R,4S)-4-ethenyl-4-methyl-2-oxocyclohexyl]-2,6,6-trimethylcyclohexyl]acetate
CID 162820437
Ethyl (R)-1-Allyl-2-oxocyclohexanecarboxylate
CID 11106631
Dimethyl 2-[(1R,2R,5R)-(2-isopropenyl-5-methylcyclohexyl)]propanedioate
CID 13585516
Ethyl 1-(3-ethoxy-1-methyl-2-propenyl)-2-oxocyclohexanecarboxylate
CID 5466980
Methyl 7,7-dimethyl-10-methylene-3-oxobicyclo[4.3.1]decane-2-carboxylate
CID 495285
Methyl 2,2,5,5-tetramethyl-6-oxocyclohexane-1-carboxylate
CID 154814244
ethyl (1S,2R,6R)-2-ethenyl-2,6-dimethyl-4-oxocyclohexane-1-carboxylate
CID 13293344
ethyl (1S,2S,6R)-2-ethenyl-2,6-dimethyl-4-oxocyclohexane-1-carboxylate
CID 23258109
dimethyl (4aS,9aS)-1,2,4,4a,7,8,9,9a-octahydrobenzo[7]annulene-3,3-dicarboxylate
CID 101945246
Ethyl 1-(but-3-en-1-yl)-2-oxocyclohexane-1-carboxylate
CID 13676928
methyl (1R,2R,6R)-7,7-dimethyl-10-methylidene-3-oxobicyclo[4.3.1]decane-2-carboxylate
CID 373012

Frequently Asked Questions

What is the IUPAC name of methyl (6R)-3,3-dimethyl-2-oxo-6-prop-2-enylcyclohexane-1-carboxylate?
The IUPAC name of methyl (6R)-3,3-dimethyl-2-oxo-6-prop-2-enylcyclohexane-1-carboxylate (CID 102576008) is methyl (6R)-3,3-dimethyl-2-oxo-6-prop-2-enylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl (6R)-3,3-dimethyl-2-oxo-6-prop-2-enylcyclohexane-1-carboxylate?
The canonical SMILES for methyl (6R)-3,3-dimethyl-2-oxo-6-prop-2-enylcyclohexane-1-carboxylate is C=CC[C@H]1CCC(C)(C)C(=O)C1C(=O)OC.
What is the InChIKey of methyl (6R)-3,3-dimethyl-2-oxo-6-prop-2-enylcyclohexane-1-carboxylate?
The InChIKey is CBOIHKGAGYUAHH-RGURZIINSA-N. The full InChI is InChI=1S/C13H20O3/c1-5-6-9-7-8-13(2,3)11(14)10(9)12(15)16-4/h5,9-10H,1,6-8H2,2-4H3/t9-,10?/m0/s1.
What are the key properties of methyl (6R)-3,3-dimethyl-2-oxo-6-prop-2-enylcyclohexane-1-carboxylate?
methyl (6R)-3,3-dimethyl-2-oxo-6-prop-2-enylcyclohexane-1-carboxylate has a molecular weight of 224.30 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R)-3,3-dimethyl-2-oxo-6-prop-2-enylcyclohexane-1-carboxylate is sourced from PubChem (CID 102576008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).