1-(2-methylprop-2-enyl)-2-propa-1,2-dienylbenzene

C13H14 — CID 86068173

IUPAC1-(2-methylprop-2-enyl)-2-propa-1,2-dienylbenzene
SMILESC=C=Cc1ccccc1CC(=C)C
InChIInChI=1S/C13H14/c1-4-7-12-8-5-6-9-13(12)10-11(2)3/h5-9H,1-2,10H2,3H3
InChIKeyAEKHAAINHUTKCN-UHFFFAOYSA-N
MW170.25 g/mol
LogP3.60
Rot. Bonds3

About 1-(2-methylprop-2-enyl)-2-propa-1,2-dienylbenzene

1-(2-methylprop-2-enyl)-2-propa-1,2-dienylbenzene (PubChem CID 86068173) has the molecular formula C13H14 and a molecular weight of 170.25 g/mol. Its IUPAC name is 1-(2-methylprop-2-enyl)-2-propa-1,2-dienylbenzene.

Molecular Properties

Compound Name1-(2-methylprop-2-enyl)-2-propa-1,2-dienylbenzene
PubChem CID86068173
Molecular FormulaC13H14
Molecular Weight170.25 g/mol
Exact Mass170.11
IUPAC Name1-(2-methylprop-2-enyl)-2-propa-1,2-dienylbenzene
SMILESC=C=Cc1ccccc1CC(=C)C
InChIInChI=1S/C13H14/c1-4-7-12-8-5-6-9-13(12)10-11(2)3/h5-9H,1-2,10H2,3H3
InChIKeyAEKHAAINHUTKCN-UHFFFAOYSA-N
XLogP3.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 53.60
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-(2-methylprop-2-enyl)-2-propa-1,2-dienylbenzene?
The IUPAC name of 1-(2-methylprop-2-enyl)-2-propa-1,2-dienylbenzene (CID 86068173) is 1-(2-methylprop-2-enyl)-2-propa-1,2-dienylbenzene.
What is the SMILES notation for 1-(2-methylprop-2-enyl)-2-propa-1,2-dienylbenzene?
The canonical SMILES for 1-(2-methylprop-2-enyl)-2-propa-1,2-dienylbenzene is C=C=Cc1ccccc1CC(=C)C.
What is the InChIKey of 1-(2-methylprop-2-enyl)-2-propa-1,2-dienylbenzene?
The InChIKey is AEKHAAINHUTKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14/c1-4-7-12-8-5-6-9-13(12)10-11(2)3/h5-9H,1-2,10H2,3H3.
What are the key properties of 1-(2-methylprop-2-enyl)-2-propa-1,2-dienylbenzene?
1-(2-methylprop-2-enyl)-2-propa-1,2-dienylbenzene has a molecular weight of 170.25 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylprop-2-enyl)-2-propa-1,2-dienylbenzene is sourced from PubChem (CID 86068173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).