5,5-dimethoxybicyclo[2.2.1]hept-2-ene

C9H14O2 — CID 12808735

IUPAC5,5-dimethoxybicyclo[2.2.1]hept-2-ene
SMILESCOC1(OC)CC2C=CC1C2
InChIInChI=1S/C9H14O2/c1-10-9(11-2)6-7-3-4-8(9)5-7/h3-4,7-8H,5-6H2,1-2H3
InChIKeyVYRRTRCGEYDKJO-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.57
Rot. Bonds2

About 5,5-dimethoxybicyclo[2.2.1]hept-2-ene

5,5-dimethoxybicyclo[2.2.1]hept-2-ene (PubChem CID 12808735) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 5,5-dimethoxybicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5,5-dimethoxybicyclo[2.2.1]hept-2-ene
PubChem CID12808735
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name5,5-dimethoxybicyclo[2.2.1]hept-2-ene
SMILESCOC1(OC)CC2C=CC1C2
InChIInChI=1S/C9H14O2/c1-10-9(11-2)6-7-3-4-8(9)5-7/h3-4,7-8H,5-6H2,1-2H3
InChIKeyVYRRTRCGEYDKJO-UHFFFAOYSA-N
XLogP1.57
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethoxybicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5,5-dimethoxybicyclo[2.2.1]hept-2-ene (CID 12808735) is 5,5-dimethoxybicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5,5-dimethoxybicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5,5-dimethoxybicyclo[2.2.1]hept-2-ene is COC1(OC)CC2C=CC1C2.
What is the InChIKey of 5,5-dimethoxybicyclo[2.2.1]hept-2-ene?
The InChIKey is VYRRTRCGEYDKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-10-9(11-2)6-7-3-4-8(9)5-7/h3-4,7-8H,5-6H2,1-2H3.
What are the key properties of 5,5-dimethoxybicyclo[2.2.1]hept-2-ene?
5,5-dimethoxybicyclo[2.2.1]hept-2-ene has a molecular weight of 154.21 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethoxybicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 12808735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).