2-(3-methylbutyl)bicyclo[2.2.1]hepta-2,5-diene

C12H18 — CID 23045340

IUPAC2-(3-methylbutyl)bicyclo[2.2.1]hepta-2,5-diene
SMILESCC(C)CCC1=CC2C=CC1C2
InChIInChI=1S/C12H18/c1-9(2)3-5-11-7-10-4-6-12(11)8-10/h4,6-7,9-10,12H,3,5,8H2,1-2H3
InChIKeyGTDMVGOIFLHTAU-UHFFFAOYSA-N
MW162.28 g/mol
LogP3.55
Rot. Bonds3

About 2-(3-methylbutyl)bicyclo[2.2.1]hepta-2,5-diene

2-(3-methylbutyl)bicyclo[2.2.1]hepta-2,5-diene (PubChem CID 23045340) has the molecular formula C12H18 and a molecular weight of 162.28 g/mol. Its IUPAC name is 2-(3-methylbutyl)bicyclo[2.2.1]hepta-2,5-diene.

Molecular Properties

Compound Name2-(3-methylbutyl)bicyclo[2.2.1]hepta-2,5-diene
PubChem CID23045340
Molecular FormulaC12H18
Molecular Weight162.28 g/mol
Exact Mass162.14
IUPAC Name2-(3-methylbutyl)bicyclo[2.2.1]hepta-2,5-diene
SMILESCC(C)CCC1=CC2C=CC1C2
InChIInChI=1S/C12H18/c1-9(2)3-5-11-7-10-4-6-12(11)8-10/h4,6-7,9-10,12H,3,5,8H2,1-2H3
InChIKeyGTDMVGOIFLHTAU-UHFFFAOYSA-N
XLogP3.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
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 2-(3-methylbutyl)bicyclo[2.2.1]hepta-2,5-diene?
The IUPAC name of 2-(3-methylbutyl)bicyclo[2.2.1]hepta-2,5-diene (CID 23045340) is 2-(3-methylbutyl)bicyclo[2.2.1]hepta-2,5-diene.
What is the SMILES notation for 2-(3-methylbutyl)bicyclo[2.2.1]hepta-2,5-diene?
The canonical SMILES for 2-(3-methylbutyl)bicyclo[2.2.1]hepta-2,5-diene is CC(C)CCC1=CC2C=CC1C2.
What is the InChIKey of 2-(3-methylbutyl)bicyclo[2.2.1]hepta-2,5-diene?
The InChIKey is GTDMVGOIFLHTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18/c1-9(2)3-5-11-7-10-4-6-12(11)8-10/h4,6-7,9-10,12H,3,5,8H2,1-2H3.
What are the key properties of 2-(3-methylbutyl)bicyclo[2.2.1]hepta-2,5-diene?
2-(3-methylbutyl)bicyclo[2.2.1]hepta-2,5-diene has a molecular weight of 162.28 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)bicyclo[2.2.1]hepta-2,5-diene is sourced from PubChem (CID 23045340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).