1-(3-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-2-ene

C13H14O2 — CID 69026369

IUPAC1-(3-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-2-ene
SMILESCOc1cccc(C23C=CC(CC2)O3)c1
InChIInChI=1S/C13H14O2/c1-14-12-4-2-3-10(9-12)13-7-5-11(15-13)6-8-13/h2-5,7,9,11H,6,8H2,1H3
InChIKeyJVEDYCPNKXMJQA-UHFFFAOYSA-N
MW202.25 g/mol
LogP2.64
Rot. Bonds2

About 1-(3-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-2-ene

1-(3-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-2-ene (PubChem CID 69026369) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-2-ene
PubChem CID69026369
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name1-(3-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-2-ene
SMILESCOc1cccc(C23C=CC(CC2)O3)c1
InChIInChI=1S/C13H14O2/c1-14-12-4-2-3-10(9-12)13-7-5-11(15-13)6-8-13/h2-5,7,9,11H,6,8H2,1H3
InChIKeyJVEDYCPNKXMJQA-UHFFFAOYSA-N
XLogP2.64
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-2-ene?
The IUPAC name of 1-(3-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-2-ene (CID 69026369) is 1-(3-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 1-(3-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 1-(3-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-2-ene is COc1cccc(C23C=CC(CC2)O3)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-2-ene?
The InChIKey is JVEDYCPNKXMJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2/c1-14-12-4-2-3-10(9-12)13-7-5-11(15-13)6-8-13/h2-5,7,9,11H,6,8H2,1H3.
What are the key properties of 1-(3-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-2-ene?
1-(3-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-2-ene has a molecular weight of 202.25 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 69026369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).