hexa-1,3,5-triene

C6H8 — CID 16695

IUPAChexa-1,3,5-triene
SMILESC=CC=CC=C
InChIInChI=1S/C6H8/c1-3-5-6-4-2/h3-6H,1-2H2
InChIKeyAFVDZBIIBXWASR-UHFFFAOYSA-N
MW80.13 g/mol
LogP1.91
Rot. Bonds2

About hexa-1,3,5-triene

hexa-1,3,5-triene (PubChem CID 16695) has the molecular formula C6H8 and a molecular weight of 80.13 g/mol. Its IUPAC name is hexa-1,3,5-triene.

Molecular Properties

Compound Namehexa-1,3,5-triene
PubChem CID16695
Molecular FormulaC6H8
Molecular Weight80.13 g/mol
Exact Mass80.06
IUPAC Namehexa-1,3,5-triene
SMILESC=CC=CC=C
InChIInChI=1S/C6H8/c1-3-5-6-4-2/h3-6H,1-2H2
InChIKeyAFVDZBIIBXWASR-UHFFFAOYSA-N
XLogP1.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50080.13
LogP ≤ 51.91
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

1,3-Pentadiene
CID 62204
1,3-Pentadiene, (3Z)-
CID 643785
2,4-Hexadiene
CID 11600
trans,trans-2,4-Hexadiene
CID 638071
4-Methyl-1,3-pentadiene
CID 13555
Npc50861
CID 637866
2,4-Hexadiene, (2E,4Z)-
CID 643786
Penta-1,3-diene
CID 15301
(2Z,4Z)-2,4-Hexadiene
CID 5326156
1,3,5-Heptatriene, (E,E)-
CID 5367390
2-Methyl-2,4-hexadiene
CID 5367611
(E,E,E)-2,4,6-Octatriene
CID 5368766

Frequently Asked Questions

What is the IUPAC name of hexa-1,3,5-triene?
The IUPAC name of hexa-1,3,5-triene (CID 16695) is hexa-1,3,5-triene.
What is the SMILES notation for hexa-1,3,5-triene?
The canonical SMILES for hexa-1,3,5-triene is C=CC=CC=C.
What is the InChIKey of hexa-1,3,5-triene?
The InChIKey is AFVDZBIIBXWASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8/c1-3-5-6-4-2/h3-6H,1-2H2.
What are the key properties of hexa-1,3,5-triene?
hexa-1,3,5-triene has a molecular weight of 80.13 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hexa-1,3,5-triene is sourced from PubChem (CID 16695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).