methyl 2-chloro-3-(cyclohexylmethyl)-3-methyloxirane-2-carboxylate

C12H19ClO3 — CID 165447779

IUPACmethyl 2-chloro-3-(cyclohexylmethyl)-3-methyloxirane-2-carboxylate
SMILESCOC(=O)C1(Cl)OC1(C)CC1CCCCC1
InChIInChI=1S/C12H19ClO3/c1-11(8-9-6-4-3-5-7-9)12(13,16-11)10(14)15-2/h9H,3-8H2,1-2H3
InChIKeyUTHFHCJJYPDBNL-UHFFFAOYSA-N
MW246.73 g/mol
LogP2.85
Rot. Bonds3

About methyl 2-chloro-3-(cyclohexylmethyl)-3-methyloxirane-2-carboxylate

methyl 2-chloro-3-(cyclohexylmethyl)-3-methyloxirane-2-carboxylate (PubChem CID 165447779) has the molecular formula C12H19ClO3 and a molecular weight of 246.73 g/mol. Its IUPAC name is methyl 2-chloro-3-(cyclohexylmethyl)-3-methyloxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-3-(cyclohexylmethyl)-3-methyloxirane-2-carboxylate
PubChem CID165447779
Molecular FormulaC12H19ClO3
Molecular Weight246.73 g/mol
Exact Mass246.10
IUPAC Namemethyl 2-chloro-3-(cyclohexylmethyl)-3-methyloxirane-2-carboxylate
SMILESCOC(=O)C1(Cl)OC1(C)CC1CCCCC1
InChIInChI=1S/C12H19ClO3/c1-11(8-9-6-4-3-5-7-9)12(13,16-11)10(14)15-2/h9H,3-8H2,1-2H3
InChIKeyUTHFHCJJYPDBNL-UHFFFAOYSA-N
XLogP2.85
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.73
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

methyl 2-chloro-4,4-dimethyl-1-oxaspiro[2.6]nonane-2-carboxylate
CID 165447737
methyl 2-chloro-1-oxaspiro[2.5]octane-2-carboxylate
CID 103354902
methyl 2-chloro-4,4-dimethyl-1-oxaspiro[2.4]heptane-2-carboxylate
CID 103354800
methyl 2'-chloro-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,3'-oxirane]-2'-carboxylate
CID 165447665
dimethyl bicyclo[5.1.0]octane-8,8-dicarboxylate
CID 14547848
methyl 6-tert-butyl-2-chloro-1-oxaspiro[2.5]octane-2-carboxylate
CID 103354911
methyl 1-(2-cyclohexylethylcarbamoyl)cyclopropane-1-carboxylate
CID 115184511
(1R)-2,2-dichloro-N-(cyclopentylmethyl)-1-methylcyclopropane-1-carboxamide
CID 93233548
(2S)-N-(cyclohexylmethyl)-2-methyloxirane-2-carboxamide
CID 166779998
3-(cyclohexylmethyl)-2,2,5,5-tetramethyloxolan-3-ol
CID 79927238
methyl 4-(chloromethyl)-1-methylcyclohexane-1-carboxylate
CID 573215
palladium(2+);trans-dimethyl (1R,3S)-3-cyclohexyl-1-[(1R,2R)-2-cyclohexyl-1,3-bis(methoxycarbonyl)-2-methylcyclopropyl]-3-methylcyclopropane-1,2-dicarboxylate
CID 16692078

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-3-(cyclohexylmethyl)-3-methyloxirane-2-carboxylate?
The IUPAC name of methyl 2-chloro-3-(cyclohexylmethyl)-3-methyloxirane-2-carboxylate (CID 165447779) is methyl 2-chloro-3-(cyclohexylmethyl)-3-methyloxirane-2-carboxylate.
What is the SMILES notation for methyl 2-chloro-3-(cyclohexylmethyl)-3-methyloxirane-2-carboxylate?
The canonical SMILES for methyl 2-chloro-3-(cyclohexylmethyl)-3-methyloxirane-2-carboxylate is COC(=O)C1(Cl)OC1(C)CC1CCCCC1.
What is the InChIKey of methyl 2-chloro-3-(cyclohexylmethyl)-3-methyloxirane-2-carboxylate?
The InChIKey is UTHFHCJJYPDBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClO3/c1-11(8-9-6-4-3-5-7-9)12(13,16-11)10(14)15-2/h9H,3-8H2,1-2H3.
What are the key properties of methyl 2-chloro-3-(cyclohexylmethyl)-3-methyloxirane-2-carboxylate?
methyl 2-chloro-3-(cyclohexylmethyl)-3-methyloxirane-2-carboxylate has a molecular weight of 246.73 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-3-(cyclohexylmethyl)-3-methyloxirane-2-carboxylate is sourced from PubChem (CID 165447779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).