methyl 1-chloro-3-methyl-2-oxocyclohexane-1-carboxylate

C9H13ClO3 — CID 102089438

IUPACmethyl 1-chloro-3-methyl-2-oxocyclohexane-1-carboxylate
SMILESCOC(=O)C1(Cl)CCCC(C)C1=O
InChIInChI=1S/C9H13ClO3/c1-6-4-3-5-9(10,7(6)11)8(12)13-2/h6H,3-5H2,1-2H3
InChIKeyZZLJWMAWSFOZIZ-UHFFFAOYSA-N
MW204.65 g/mol
LogP1.53
Rot. Bonds1

About methyl 1-chloro-3-methyl-2-oxocyclohexane-1-carboxylate

methyl 1-chloro-3-methyl-2-oxocyclohexane-1-carboxylate (PubChem CID 102089438) has the molecular formula C9H13ClO3 and a molecular weight of 204.65 g/mol. Its IUPAC name is methyl 1-chloro-3-methyl-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-chloro-3-methyl-2-oxocyclohexane-1-carboxylate
PubChem CID102089438
Molecular FormulaC9H13ClO3
Molecular Weight204.65 g/mol
Exact Mass204.06
IUPAC Namemethyl 1-chloro-3-methyl-2-oxocyclohexane-1-carboxylate
SMILESCOC(=O)C1(Cl)CCCC(C)C1=O
InChIInChI=1S/C9H13ClO3/c1-6-4-3-5-9(10,7(6)11)8(12)13-2/h6H,3-5H2,1-2H3
InChIKeyZZLJWMAWSFOZIZ-UHFFFAOYSA-N
XLogP1.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.65
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl (4S,4aS,6R,10aS)-4,6-dimethyl-2,5-dioxo-3,4,6,7,8,9,10,10a-octahydro-1H-benzo[8]annulene-4a-carboxylate
CID 10880491
1-ethoxycarbonyl-3-methyl-2-oxocyclohexane-1-carboxylic acid
CID 150061710
methyl 1-(cyclopentylamino)-2-methylcyclopentane-1-carboxylate
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trans-methyl (1R,3S)-1-amino-3-methylcyclohexane-1-carboxylate
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trans-methyl (1S,3R)-1-amino-3-methylcyclohexane-1-carboxylate
CID 93311019
methyl (1S,5S,6S)-6-chloro-2-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 101134105
methyl 2,2,7-trimethylbicyclo[4.1.0]heptane-1-carboxylate
CID 70465745
methyl 9-oxo-2-azabicyclo[3.3.1]nonane-5-carboxylate
CID 105450661
methyl 6,8-dioxabicyclo[3.2.1]octane-1-carboxylate
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methyl 5-methyl-2-propan-2-yl-1-oxaspiro[2.5]octane-2-carboxylate
CID 79298643
methyl (1R,3aR,6aR)-1-ethyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
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dimethyl bicyclo[5.1.0]octane-8,8-dicarboxylate
CID 14547848

Frequently Asked Questions

What is the IUPAC name of methyl 1-chloro-3-methyl-2-oxocyclohexane-1-carboxylate?
The IUPAC name of methyl 1-chloro-3-methyl-2-oxocyclohexane-1-carboxylate (CID 102089438) is methyl 1-chloro-3-methyl-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-chloro-3-methyl-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-chloro-3-methyl-2-oxocyclohexane-1-carboxylate is COC(=O)C1(Cl)CCCC(C)C1=O.
What is the InChIKey of methyl 1-chloro-3-methyl-2-oxocyclohexane-1-carboxylate?
The InChIKey is ZZLJWMAWSFOZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClO3/c1-6-4-3-5-9(10,7(6)11)8(12)13-2/h6H,3-5H2,1-2H3.
What are the key properties of methyl 1-chloro-3-methyl-2-oxocyclohexane-1-carboxylate?
methyl 1-chloro-3-methyl-2-oxocyclohexane-1-carboxylate has a molecular weight of 204.65 g/mol, XLogP of 1.53, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-chloro-3-methyl-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 102089438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).