methyl 2,5-dimethyl-1-(oxiran-2-ylmethyl)cyclohexane-1-carboxylate

C13H22O3 — CID 165443887

IUPACmethyl 2,5-dimethyl-1-(oxiran-2-ylmethyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(CC2CO2)CC(C)CCC1C
InChIInChI=1S/C13H22O3/c1-9-4-5-10(2)13(6-9,12(14)15-3)7-11-8-16-11/h9-11H,4-8H2,1-3H3
InChIKeyBSMCAZTXNOAYCM-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.39
Rot. Bonds3

About methyl 2,5-dimethyl-1-(oxiran-2-ylmethyl)cyclohexane-1-carboxylate

methyl 2,5-dimethyl-1-(oxiran-2-ylmethyl)cyclohexane-1-carboxylate (PubChem CID 165443887) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is methyl 2,5-dimethyl-1-(oxiran-2-ylmethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2,5-dimethyl-1-(oxiran-2-ylmethyl)cyclohexane-1-carboxylate
PubChem CID165443887
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Namemethyl 2,5-dimethyl-1-(oxiran-2-ylmethyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(CC2CO2)CC(C)CCC1C
InChIInChI=1S/C13H22O3/c1-9-4-5-10(2)13(6-9,12(14)15-3)7-11-8-16-11/h9-11H,4-8H2,1-3H3
InChIKeyBSMCAZTXNOAYCM-UHFFFAOYSA-N
XLogP2.39
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2,5-dimethyl-1-(oxiran-2-ylmethyl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 2,5-dimethyl-1-(oxiran-2-ylmethyl)cyclohexane-1-carboxylate (CID 165443887) is methyl 2,5-dimethyl-1-(oxiran-2-ylmethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 2,5-dimethyl-1-(oxiran-2-ylmethyl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 2,5-dimethyl-1-(oxiran-2-ylmethyl)cyclohexane-1-carboxylate is COC(=O)C1(CC2CO2)CC(C)CCC1C.
What is the InChIKey of methyl 2,5-dimethyl-1-(oxiran-2-ylmethyl)cyclohexane-1-carboxylate?
The InChIKey is BSMCAZTXNOAYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-9-4-5-10(2)13(6-9,12(14)15-3)7-11-8-16-11/h9-11H,4-8H2,1-3H3.
What are the key properties of methyl 2,5-dimethyl-1-(oxiran-2-ylmethyl)cyclohexane-1-carboxylate?
methyl 2,5-dimethyl-1-(oxiran-2-ylmethyl)cyclohexane-1-carboxylate has a molecular weight of 226.32 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-dimethyl-1-(oxiran-2-ylmethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 165443887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).