2-(butoxymethyl)bicyclo[2.2.1]hept-2-ene

C12H20O — CID 67449633

IUPAC2-(butoxymethyl)bicyclo[2.2.1]hept-2-ene
SMILESCCCCOCC1=CC2CCC1C2
InChIInChI=1S/C12H20O/c1-2-3-6-13-9-12-8-10-4-5-11(12)7-10/h8,10-11H,2-7,9H2,1H3
InChIKeyGYQVFYKMIVTCSO-UHFFFAOYSA-N
MW180.29 g/mol
LogP3.16
Rot. Bonds5

About 2-(butoxymethyl)bicyclo[2.2.1]hept-2-ene

2-(butoxymethyl)bicyclo[2.2.1]hept-2-ene (PubChem CID 67449633) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 2-(butoxymethyl)bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name2-(butoxymethyl)bicyclo[2.2.1]hept-2-ene
PubChem CID67449633
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name2-(butoxymethyl)bicyclo[2.2.1]hept-2-ene
SMILESCCCCOCC1=CC2CCC1C2
InChIInChI=1S/C12H20O/c1-2-3-6-13-9-12-8-10-4-5-11(12)7-10/h8,10-11H,2-7,9H2,1H3
InChIKeyGYQVFYKMIVTCSO-UHFFFAOYSA-N
XLogP3.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(butoxymethyl)bicyclo[2.2.1]hept-2-ene?
The IUPAC name of 2-(butoxymethyl)bicyclo[2.2.1]hept-2-ene (CID 67449633) is 2-(butoxymethyl)bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 2-(butoxymethyl)bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 2-(butoxymethyl)bicyclo[2.2.1]hept-2-ene is CCCCOCC1=CC2CCC1C2.
What is the InChIKey of 2-(butoxymethyl)bicyclo[2.2.1]hept-2-ene?
The InChIKey is GYQVFYKMIVTCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O/c1-2-3-6-13-9-12-8-10-4-5-11(12)7-10/h8,10-11H,2-7,9H2,1H3.
What are the key properties of 2-(butoxymethyl)bicyclo[2.2.1]hept-2-ene?
2-(butoxymethyl)bicyclo[2.2.1]hept-2-ene has a molecular weight of 180.29 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butoxymethyl)bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 67449633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).