methyl 2-chloro-4,4-dimethyl-1-oxaspiro[2.6]nonane-2-carboxylate

C12H19ClO3 — CID 165447737

IUPACmethyl 2-chloro-4,4-dimethyl-1-oxaspiro[2.6]nonane-2-carboxylate
SMILESCOC(=O)C1(Cl)OC12CCCCCC2(C)C
InChIInChI=1S/C12H19ClO3/c1-10(2)7-5-4-6-8-11(10)12(13,16-11)9(14)15-3/h4-8H2,1-3H3
InChIKeyOSKHQOWGWINJLY-UHFFFAOYSA-N
MW246.73 g/mol
LogP2.85
Rot. Bonds1

About methyl 2-chloro-4,4-dimethyl-1-oxaspiro[2.6]nonane-2-carboxylate

methyl 2-chloro-4,4-dimethyl-1-oxaspiro[2.6]nonane-2-carboxylate (PubChem CID 165447737) has the molecular formula C12H19ClO3 and a molecular weight of 246.73 g/mol. Its IUPAC name is methyl 2-chloro-4,4-dimethyl-1-oxaspiro[2.6]nonane-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-4,4-dimethyl-1-oxaspiro[2.6]nonane-2-carboxylate
PubChem CID165447737
Molecular FormulaC12H19ClO3
Molecular Weight246.73 g/mol
Exact Mass246.10
IUPAC Namemethyl 2-chloro-4,4-dimethyl-1-oxaspiro[2.6]nonane-2-carboxylate
SMILESCOC(=O)C1(Cl)OC12CCCCCC2(C)C
InChIInChI=1S/C12H19ClO3/c1-10(2)7-5-4-6-8-11(10)12(13,16-11)9(14)15-3/h4-8H2,1-3H3
InChIKeyOSKHQOWGWINJLY-UHFFFAOYSA-N
XLogP2.85
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
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[2.4]heptane-2-carboxylate
CID 103354800
methyl 2-chloro-1-oxaspiro[2.5]octane-2-carboxylate
CID 103354902
methyl 2-chloro-3-(cyclohexylmethyl)-3-methyloxirane-2-carboxylate
CID 165447779
methyl 2-chloro-6,6-dioxo-1-oxa-6λ6-thiaspiro[2.4]heptane-2-carboxylate
CID 103354786
methyl 1-(1-hydroxycyclopentyl)cyclohexane-1-carboxylate
CID 10059596
methyl 2'-chloro-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,3'-oxirane]-2'-carboxylate
CID 165447665
methyl 4,4-dimethyl-2-(2-methylpropyl)-1-oxaspiro[2.3]hexane-2-carboxylate
CID 165447944
methyl 2-propan-2-yl-1-oxaspiro[2.5]octane-2-carboxylate
CID 79298854
methyl 2-methoxyoxolane-2-carboxylate
CID 86060658
methyl 6-tert-butyl-2-chloro-1-oxaspiro[2.5]octane-2-carboxylate
CID 103354911
trans-methyl (1S,2R)-2-hydroxy-1-methylcyclohexane-1-carboxylate
CID 126686787
methyl 2-chloro-5-methyl-1,6-dioxaspiro[2.5]octane-2-carboxylate
CID 103354894

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4,4-dimethyl-1-oxaspiro[2.6]nonane-2-carboxylate?
The IUPAC name of methyl 2-chloro-4,4-dimethyl-1-oxaspiro[2.6]nonane-2-carboxylate (CID 165447737) is methyl 2-chloro-4,4-dimethyl-1-oxaspiro[2.6]nonane-2-carboxylate.
What is the SMILES notation for methyl 2-chloro-4,4-dimethyl-1-oxaspiro[2.6]nonane-2-carboxylate?
The canonical SMILES for methyl 2-chloro-4,4-dimethyl-1-oxaspiro[2.6]nonane-2-carboxylate is COC(=O)C1(Cl)OC12CCCCCC2(C)C.
What is the InChIKey of methyl 2-chloro-4,4-dimethyl-1-oxaspiro[2.6]nonane-2-carboxylate?
The InChIKey is OSKHQOWGWINJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClO3/c1-10(2)7-5-4-6-8-11(10)12(13,16-11)9(14)15-3/h4-8H2,1-3H3.
What are the key properties of methyl 2-chloro-4,4-dimethyl-1-oxaspiro[2.6]nonane-2-carboxylate?
methyl 2-chloro-4,4-dimethyl-1-oxaspiro[2.6]nonane-2-carboxylate has a molecular weight of 246.73 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4,4-dimethyl-1-oxaspiro[2.6]nonane-2-carboxylate is sourced from PubChem (CID 165447737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).