methyl 3-cyclohexyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate

C14H22O3 — CID 88822916

IUPACmethyl 3-cyclohexyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCOC(=O)C1(C2CCCCC2)CCC2OC2C1
InChIInChI=1S/C14H22O3/c1-16-13(15)14(10-5-3-2-4-6-10)8-7-11-12(9-14)17-11/h10-12H,2-9H2,1H3
InChIKeyAATANGNQNFEAHH-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.68
Rot. Bonds2

About methyl 3-cyclohexyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate

methyl 3-cyclohexyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 88822916) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is methyl 3-cyclohexyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-cyclohexyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID88822916
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Namemethyl 3-cyclohexyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCOC(=O)C1(C2CCCCC2)CCC2OC2C1
InChIInChI=1S/C14H22O3/c1-16-13(15)14(10-5-3-2-4-6-10)8-7-11-12(9-14)17-11/h10-12H,2-9H2,1H3
InChIKeyAATANGNQNFEAHH-UHFFFAOYSA-N
XLogP2.68
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.68
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 3-cyclohexyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of methyl 3-cyclohexyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 88822916) is methyl 3-cyclohexyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for methyl 3-cyclohexyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for methyl 3-cyclohexyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate is COC(=O)C1(C2CCCCC2)CCC2OC2C1.
What is the InChIKey of methyl 3-cyclohexyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is AATANGNQNFEAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-16-13(15)14(10-5-3-2-4-6-10)8-7-11-12(9-14)17-11/h10-12H,2-9H2,1H3.
What are the key properties of methyl 3-cyclohexyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
methyl 3-cyclohexyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 238.33 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclohexyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 88822916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).