3-methylbut-2-enylbenzene

C11H14 — CID 20572

IUPAC3-methylbut-2-enylbenzene
SMILESCC(C)=CCc1ccccc1
InChIInChI=1S/C11H14/c1-10(2)8-9-11-6-4-3-5-7-11/h3-8H,9H2,1-2H3
InChIKeyXGADZHWYGCKKJF-UHFFFAOYSA-N
MW146.23 g/mol
LogP3.20
Rot. Bonds2

About 3-methylbut-2-enylbenzene

3-methylbut-2-enylbenzene (PubChem CID 20572) has the molecular formula C11H14 and a molecular weight of 146.23 g/mol. Its IUPAC name is 3-methylbut-2-enylbenzene.

Molecular Properties

Compound Name3-methylbut-2-enylbenzene
PubChem CID20572
Molecular FormulaC11H14
Molecular Weight146.23 g/mol
Exact Mass146.11
IUPAC Name3-methylbut-2-enylbenzene
SMILESCC(C)=CCc1ccccc1
InChIInChI=1S/C11H14/c1-10(2)8-9-11-6-4-3-5-7-11/h3-8H,9H2,1-2H3
InChIKeyXGADZHWYGCKKJF-UHFFFAOYSA-N
XLogP3.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.23
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

Biphenyl
CID 7095
Toluene
CID 1140
O-Xylene
CID 7237
Alpha-Methylstyrene
CID 7407
Ethylbenzene
CID 7500
Styrene
CID 7501
M-Xylene
CID 7929
P-Xylene
CID 7809
Tetralin
CID 8404
P-Cymene
CID 7463
Indene
CID 7219
1,2,4-Trimethylbenzene
CID 7247

Frequently Asked Questions

What is the IUPAC name of 3-methylbut-2-enylbenzene?
The IUPAC name of 3-methylbut-2-enylbenzene (CID 20572) is 3-methylbut-2-enylbenzene.
What is the SMILES notation for 3-methylbut-2-enylbenzene?
The canonical SMILES for 3-methylbut-2-enylbenzene is CC(C)=CCc1ccccc1.
What is the InChIKey of 3-methylbut-2-enylbenzene?
The InChIKey is XGADZHWYGCKKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14/c1-10(2)8-9-11-6-4-3-5-7-11/h3-8H,9H2,1-2H3.
What are the key properties of 3-methylbut-2-enylbenzene?
3-methylbut-2-enylbenzene has a molecular weight of 146.23 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-2-enylbenzene is sourced from PubChem (CID 20572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).