1-butylbicyclo[2.2.1]hept-2-ene

C11H18 — CID 19091267

IUPAC1-butylbicyclo[2.2.1]hept-2-ene
SMILESCCCCC12C=CC(CC1)C2
InChIInChI=1S/C11H18/c1-2-3-6-11-7-4-10(9-11)5-8-11/h4,7,10H,2-3,5-6,8-9H2,1H3
InChIKeyVEEKCIOFMIAGSF-UHFFFAOYSA-N
MW150.26 g/mol
LogP3.53
Rot. Bonds3

About 1-butylbicyclo[2.2.1]hept-2-ene

1-butylbicyclo[2.2.1]hept-2-ene (PubChem CID 19091267) has the molecular formula C11H18 and a molecular weight of 150.26 g/mol. Its IUPAC name is 1-butylbicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name1-butylbicyclo[2.2.1]hept-2-ene
PubChem CID19091267
Molecular FormulaC11H18
Molecular Weight150.26 g/mol
Exact Mass150.14
IUPAC Name1-butylbicyclo[2.2.1]hept-2-ene
SMILESCCCCC12C=CC(CC1)C2
InChIInChI=1S/C11H18/c1-2-3-6-11-7-4-10(9-11)5-8-11/h4,7,10H,2-3,5-6,8-9H2,1H3
InChIKeyVEEKCIOFMIAGSF-UHFFFAOYSA-N
XLogP3.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.26
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-butylbicyclo[2.2.1]hept-2-ene?
The IUPAC name of 1-butylbicyclo[2.2.1]hept-2-ene (CID 19091267) is 1-butylbicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 1-butylbicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 1-butylbicyclo[2.2.1]hept-2-ene is CCCCC12C=CC(CC1)C2.
What is the InChIKey of 1-butylbicyclo[2.2.1]hept-2-ene?
The InChIKey is VEEKCIOFMIAGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18/c1-2-3-6-11-7-4-10(9-11)5-8-11/h4,7,10H,2-3,5-6,8-9H2,1H3.
What are the key properties of 1-butylbicyclo[2.2.1]hept-2-ene?
1-butylbicyclo[2.2.1]hept-2-ene has a molecular weight of 150.26 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylbicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 19091267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).