3-[(2-methylphenoxy)methyl]-7-oxabicyclo[4.1.0]heptane

C14H18O2 — CID 23111982

IUPAC3-[(2-methylphenoxy)methyl]-7-oxabicyclo[4.1.0]heptane
SMILESCc1ccccc1OCC1CCC2OC2C1
InChIInChI=1S/C14H18O2/c1-10-4-2-3-5-12(10)15-9-11-6-7-13-14(8-11)16-13/h2-5,11,13-14H,6-9H2,1H3
InChIKeyHEDMDBPFNFVYNZ-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.94
Rot. Bonds3

About 3-[(2-methylphenoxy)methyl]-7-oxabicyclo[4.1.0]heptane

3-[(2-methylphenoxy)methyl]-7-oxabicyclo[4.1.0]heptane (PubChem CID 23111982) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 3-[(2-methylphenoxy)methyl]-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name3-[(2-methylphenoxy)methyl]-7-oxabicyclo[4.1.0]heptane
PubChem CID23111982
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name3-[(2-methylphenoxy)methyl]-7-oxabicyclo[4.1.0]heptane
SMILESCc1ccccc1OCC1CCC2OC2C1
InChIInChI=1S/C14H18O2/c1-10-4-2-3-5-12(10)15-9-11-6-7-13-14(8-11)16-13/h2-5,11,13-14H,6-9H2,1H3
InChIKeyHEDMDBPFNFVYNZ-UHFFFAOYSA-N
XLogP2.94
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-[(2-methylphenoxy)methyl]-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 3-[(2-methylphenoxy)methyl]-7-oxabicyclo[4.1.0]heptane (CID 23111982) is 3-[(2-methylphenoxy)methyl]-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 3-[(2-methylphenoxy)methyl]-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 3-[(2-methylphenoxy)methyl]-7-oxabicyclo[4.1.0]heptane is Cc1ccccc1OCC1CCC2OC2C1.
What is the InChIKey of 3-[(2-methylphenoxy)methyl]-7-oxabicyclo[4.1.0]heptane?
The InChIKey is HEDMDBPFNFVYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-10-4-2-3-5-12(10)15-9-11-6-7-13-14(8-11)16-13/h2-5,11,13-14H,6-9H2,1H3.
What are the key properties of 3-[(2-methylphenoxy)methyl]-7-oxabicyclo[4.1.0]heptane?
3-[(2-methylphenoxy)methyl]-7-oxabicyclo[4.1.0]heptane has a molecular weight of 218.30 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylphenoxy)methyl]-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 23111982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).