[(2E,5E)-hepta-2,5-dien-4-yl]benzene

C13H16 — CID 102268055

IUPAC[(2E,5E)-hepta-2,5-dien-4-yl]benzene
SMILESC/C=C/C(/C=C/C)c1ccccc1
InChIInChI=1S/C13H16/c1-3-8-12(9-4-2)13-10-6-5-7-11-13/h3-12H,1-2H3/b8-3+,9-4+
InChIKeyJXUSELBXPWAGNU-BQYBEJQRSA-N
MW172.27 g/mol
LogP3.92
Rot. Bonds3

About [(2E,5E)-hepta-2,5-dien-4-yl]benzene

[(2E,5E)-hepta-2,5-dien-4-yl]benzene (PubChem CID 102268055) has the molecular formula C13H16 and a molecular weight of 172.27 g/mol. Its IUPAC name is [(2E,5E)-hepta-2,5-dien-4-yl]benzene.

Molecular Properties

Compound Name[(2E,5E)-hepta-2,5-dien-4-yl]benzene
PubChem CID102268055
Molecular FormulaC13H16
Molecular Weight172.27 g/mol
Exact Mass172.13
IUPAC Name[(2E,5E)-hepta-2,5-dien-4-yl]benzene
SMILESC/C=C/C(/C=C/C)c1ccccc1
InChIInChI=1S/C13H16/c1-3-8-12(9-4-2)13-10-6-5-7-11-13/h3-12H,1-2H3/b8-3+,9-4+
InChIKeyJXUSELBXPWAGNU-BQYBEJQRSA-N
XLogP3.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 53.92
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 [(2E,5E)-hepta-2,5-dien-4-yl]benzene?
The IUPAC name of [(2E,5E)-hepta-2,5-dien-4-yl]benzene (CID 102268055) is [(2E,5E)-hepta-2,5-dien-4-yl]benzene.
What is the SMILES notation for [(2E,5E)-hepta-2,5-dien-4-yl]benzene?
The canonical SMILES for [(2E,5E)-hepta-2,5-dien-4-yl]benzene is C/C=C/C(/C=C/C)c1ccccc1.
What is the InChIKey of [(2E,5E)-hepta-2,5-dien-4-yl]benzene?
The InChIKey is JXUSELBXPWAGNU-BQYBEJQRSA-N. The full InChI is InChI=1S/C13H16/c1-3-8-12(9-4-2)13-10-6-5-7-11-13/h3-12H,1-2H3/b8-3+,9-4+.
What are the key properties of [(2E,5E)-hepta-2,5-dien-4-yl]benzene?
[(2E,5E)-hepta-2,5-dien-4-yl]benzene has a molecular weight of 172.27 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,5E)-hepta-2,5-dien-4-yl]benzene is sourced from PubChem (CID 102268055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).