hepta-3,5-dienylbenzene

C13H16 — CID 54230830

IUPAChepta-3,5-dienylbenzene
SMILESCC=CC=CCCc1ccccc1
InChIInChI=1S/C13H16/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h2-6,8-9,11-12H,7,10H2,1H3
InChIKeyZUGPCBXXCUTTSY-UHFFFAOYSA-N
MW172.27 g/mol
LogP3.75
Rot. Bonds4

About hepta-3,5-dienylbenzene

hepta-3,5-dienylbenzene (PubChem CID 54230830) has the molecular formula C13H16 and a molecular weight of 172.27 g/mol. Its IUPAC name is hepta-3,5-dienylbenzene.

Molecular Properties

Compound Namehepta-3,5-dienylbenzene
PubChem CID54230830
Molecular FormulaC13H16
Molecular Weight172.27 g/mol
Exact Mass172.13
IUPAC Namehepta-3,5-dienylbenzene
SMILESCC=CC=CCCc1ccccc1
InChIInChI=1S/C13H16/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h2-6,8-9,11-12H,7,10H2,1H3
InChIKeyZUGPCBXXCUTTSY-UHFFFAOYSA-N
XLogP3.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

[(3E,5Z)-hepta-3,5-dienyl]benzene
CID 12021636
pent-3-enylbenzene
CID 519421
7-phenylhepta-2,4-dien-1-ol
CID 123622539
[(3E)-6,6-difluorohexa-3,5-dienyl]benzene
CID 14665877
4,4,5,5-tetramethyl-2-[(1E,3E)-6-phenylhexa-1,3-dienyl]-1,3,2-dioxaborolane
CID 12023376
[(Z)-5-methylhex-3-enyl]benzene
CID 13403768
[(2E,4E)-hexa-2,4-dienyl] 3-phenylpropanoate
CID 87203064
ethyl (2E,4E)-7-phenylhepta-2,4-dienoate
CID 20628704
[(E)-5-chloropent-3-enyl]benzene
CID 101263863
1-[(Z)-pent-3-enyl]-4-phenoxybenzene
CID 83939005
but-3-enylbenzene;silver
CID 174999453
[(E)-5-cyclohexylidenepent-3-enyl]benzene
CID 101127606

Frequently Asked Questions

What is the IUPAC name of hepta-3,5-dienylbenzene?
The IUPAC name of hepta-3,5-dienylbenzene (CID 54230830) is hepta-3,5-dienylbenzene.
What is the SMILES notation for hepta-3,5-dienylbenzene?
The canonical SMILES for hepta-3,5-dienylbenzene is CC=CC=CCCc1ccccc1.
What is the InChIKey of hepta-3,5-dienylbenzene?
The InChIKey is ZUGPCBXXCUTTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h2-6,8-9,11-12H,7,10H2,1H3.
What are the key properties of hepta-3,5-dienylbenzene?
hepta-3,5-dienylbenzene has a molecular weight of 172.27 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hepta-3,5-dienylbenzene is sourced from PubChem (CID 54230830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).