cyclohexyl 3,4-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate

C15H24O3 — CID 158992825

IUPACcyclohexyl 3,4-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC1CC2OC2CC1(C)C(=O)OC1CCCCC1
InChIInChI=1S/C15H24O3/c1-10-8-12-13(18-12)9-15(10,2)14(16)17-11-6-4-3-5-7-11/h10-13H,3-9H2,1-2H3
InChIKeyJQJJGWIYLSJDOY-UHFFFAOYSA-N
MW252.35 g/mol
LogP3.07
Rot. Bonds2

About cyclohexyl 3,4-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate

cyclohexyl 3,4-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 158992825) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is cyclohexyl 3,4-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Namecyclohexyl 3,4-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID158992825
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Namecyclohexyl 3,4-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC1CC2OC2CC1(C)C(=O)OC1CCCCC1
InChIInChI=1S/C15H24O3/c1-10-8-12-13(18-12)9-15(10,2)14(16)17-11-6-4-3-5-7-11/h10-13H,3-9H2,1-2H3
InChIKeyJQJJGWIYLSJDOY-UHFFFAOYSA-N
XLogP3.07
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.07
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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Related Compounds

cyclohexyl hydrogen carbonate;iodomethane
CID 174434119
cyclooctyl carbonochloridate;ethane
CID 144532416
methyl 3-cyclohexyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 88822916
cycloheptadecyl acetate
CID 57215828
dimethyl 6-oxabicyclo[3.1.0]hexane-3,3-dicarboxylate
CID 14970965
2-O-cycloheptyl 1-O-cyclooctyl oxalate
CID 57251206
dicyclononyl carbonate
CID 139618210
(3-methoxycyclohexyl) 2-amino-1-methylcyclopentane-1-carboxylate
CID 82762273
[3,5-bis(cyclohexyloxycarbonyloxy)cyclohexyl] cyclohexyl carbonate
CID 23066782
cyclooctyl cyclooctanecarboxylate
CID 57160377
azane;cyclohexyl acetate
CID 174554221
cyclohexyl carbonochloridate;methane
CID 157322505

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 3,4-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of cyclohexyl 3,4-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 158992825) is cyclohexyl 3,4-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for cyclohexyl 3,4-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for cyclohexyl 3,4-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate is CC1CC2OC2CC1(C)C(=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl 3,4-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is JQJJGWIYLSJDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-10-8-12-13(18-12)9-15(10,2)14(16)17-11-6-4-3-5-7-11/h10-13H,3-9H2,1-2H3.
What are the key properties of cyclohexyl 3,4-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
cyclohexyl 3,4-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 252.35 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 3,4-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 158992825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).