5-(3-methylbut-1-en-2-yl)bicyclo[2.2.1]hept-1-ene

C12H18 — CID 90815405

IUPAC5-(3-methylbut-1-en-2-yl)bicyclo[2.2.1]hept-1-ene
SMILESC=C(C(C)C)C1CC2=CCC1C2
InChIInChI=1S/C12H18/c1-8(2)9(3)12-7-10-4-5-11(12)6-10/h4,8,11-12H,3,5-7H2,1-2H3
InChIKeyWIGMKJSSCUYBJU-UHFFFAOYSA-N
MW162.28 g/mol
LogP3.55
Rot. Bonds2

About 5-(3-methylbut-1-en-2-yl)bicyclo[2.2.1]hept-1-ene

5-(3-methylbut-1-en-2-yl)bicyclo[2.2.1]hept-1-ene (PubChem CID 90815405) has the molecular formula C12H18 and a molecular weight of 162.28 g/mol. Its IUPAC name is 5-(3-methylbut-1-en-2-yl)bicyclo[2.2.1]hept-1-ene.

Molecular Properties

Compound Name5-(3-methylbut-1-en-2-yl)bicyclo[2.2.1]hept-1-ene
PubChem CID90815405
Molecular FormulaC12H18
Molecular Weight162.28 g/mol
Exact Mass162.14
IUPAC Name5-(3-methylbut-1-en-2-yl)bicyclo[2.2.1]hept-1-ene
SMILESC=C(C(C)C)C1CC2=CCC1C2
InChIInChI=1S/C12H18/c1-8(2)9(3)12-7-10-4-5-11(12)6-10/h4,8,11-12H,3,5-7H2,1-2H3
InChIKeyWIGMKJSSCUYBJU-UHFFFAOYSA-N
XLogP3.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.28
LogP ≤ 53.55
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 5-(3-methylbut-1-en-2-yl)bicyclo[2.2.1]hept-1-ene?
The IUPAC name of 5-(3-methylbut-1-en-2-yl)bicyclo[2.2.1]hept-1-ene (CID 90815405) is 5-(3-methylbut-1-en-2-yl)bicyclo[2.2.1]hept-1-ene.
What is the SMILES notation for 5-(3-methylbut-1-en-2-yl)bicyclo[2.2.1]hept-1-ene?
The canonical SMILES for 5-(3-methylbut-1-en-2-yl)bicyclo[2.2.1]hept-1-ene is C=C(C(C)C)C1CC2=CCC1C2.
What is the InChIKey of 5-(3-methylbut-1-en-2-yl)bicyclo[2.2.1]hept-1-ene?
The InChIKey is WIGMKJSSCUYBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18/c1-8(2)9(3)12-7-10-4-5-11(12)6-10/h4,8,11-12H,3,5-7H2,1-2H3.
What are the key properties of 5-(3-methylbut-1-en-2-yl)bicyclo[2.2.1]hept-1-ene?
5-(3-methylbut-1-en-2-yl)bicyclo[2.2.1]hept-1-ene has a molecular weight of 162.28 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylbut-1-en-2-yl)bicyclo[2.2.1]hept-1-ene is sourced from PubChem (CID 90815405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).