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

C11H16O3 — CID 102576006

IUPACmethyl (6R)-2-oxo-6-prop-2-enylcyclohexane-1-carboxylate
SMILESC=CC[C@H]1CCCC(=O)C1C(=O)OC
InChIInChI=1S/C11H16O3/c1-3-5-8-6-4-7-9(12)10(8)11(13)14-2/h3,8,10H,1,4-7H2,2H3/t8-,10?/m0/s1
InChIKeyMFNCSIPNBVYCPT-PEHGTWAWSA-N
MW196.25 g/mol
LogP1.72
Rot. Bonds3

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

methyl (6R)-2-oxo-6-prop-2-enylcyclohexane-1-carboxylate (PubChem CID 102576006) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is methyl (6R)-2-oxo-6-prop-2-enylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (6R)-2-oxo-6-prop-2-enylcyclohexane-1-carboxylate
PubChem CID102576006
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Namemethyl (6R)-2-oxo-6-prop-2-enylcyclohexane-1-carboxylate
SMILESC=CC[C@H]1CCCC(=O)C1C(=O)OC
InChIInChI=1S/C11H16O3/c1-3-5-8-6-4-7-9(12)10(8)11(13)14-2/h3,8,10H,1,4-7H2,2H3/t8-,10?/m0/s1
InChIKeyMFNCSIPNBVYCPT-PEHGTWAWSA-N
XLogP1.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-O-methyl 2-O-prop-2-enyl 3,6-dioxocyclohexane-1,2-dicarboxylate
CID 67700062
methyl 2-oxo-6-(4-trimethylsilylbut-3-ynyl)cyclohexane-1-carboxylate
CID 15371731
methyl 2-tert-butyl-6-oxocyclohexane-1-carboxylate
CID 15934054
(3S)-3-ethyl-2-prop-2-enylcyclohexan-1-one
CID 91162357
methyl 2-butyl-5-oxocyclopentane-1-carboxylate
CID 71412365
cis-methyl (1S,2R)-2-methyl-5-oxocyclopentane-1-carboxylate
CID 11040926
methyl 2-hex-1-ynyl-6-oxocyclohexane-1-carboxylate
CID 102028935
methyl (2S)-2-methyl-6-methylidenecyclohexane-1-carboxylate
CID 10899080
trans-(2S,3S)-3-ethyl-2-propanoylcyclohexan-1-one
CID 131850892
methyl 4-ethenyl-2-oxocyclohexane-1-carboxylate
CID 118992812
trans-methyl (2S,3R)-2-ethenyl-2,3-dimethyl-6-oxocyclohexane-1-carboxylate
CID 11651394
dimethyl (1S,2R,4R,5S)-3,6-dioxobicyclo[2.2.2]octane-2,5-dicarboxylate
CID 98538878

Frequently Asked Questions

What is the IUPAC name of methyl (6R)-2-oxo-6-prop-2-enylcyclohexane-1-carboxylate?
The IUPAC name of methyl (6R)-2-oxo-6-prop-2-enylcyclohexane-1-carboxylate (CID 102576006) is methyl (6R)-2-oxo-6-prop-2-enylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl (6R)-2-oxo-6-prop-2-enylcyclohexane-1-carboxylate?
The canonical SMILES for methyl (6R)-2-oxo-6-prop-2-enylcyclohexane-1-carboxylate is C=CC[C@H]1CCCC(=O)C1C(=O)OC.
What is the InChIKey of methyl (6R)-2-oxo-6-prop-2-enylcyclohexane-1-carboxylate?
The InChIKey is MFNCSIPNBVYCPT-PEHGTWAWSA-N. The full InChI is InChI=1S/C11H16O3/c1-3-5-8-6-4-7-9(12)10(8)11(13)14-2/h3,8,10H,1,4-7H2,2H3/t8-,10?/m0/s1.
What are the key properties of methyl (6R)-2-oxo-6-prop-2-enylcyclohexane-1-carboxylate?
methyl (6R)-2-oxo-6-prop-2-enylcyclohexane-1-carboxylate has a molecular weight of 196.25 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R)-2-oxo-6-prop-2-enylcyclohexane-1-carboxylate is sourced from PubChem (CID 102576006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).