(4E)-hexa-1,2,4-triene

C6H8 — CID 5462987

IUPAC(4E)-hexa-1,2,4-triene
SMILESC=C=C/C=C/C
InChIInChI=1S/C6H8/c1-3-5-6-4-2/h4-6H,1H2,2H3/b6-4+
InChIKeyNETPEWDFCPYQCU-GQCTYLIASA-N
MW80.13 g/mol
LogP1.90
Rot. Bonds1

About (4E)-hexa-1,2,4-triene

(4E)-hexa-1,2,4-triene (PubChem CID 5462987) has the molecular formula C6H8 and a molecular weight of 80.13 g/mol. Its IUPAC name is (4E)-hexa-1,2,4-triene.

Molecular Properties

Compound Name(4E)-hexa-1,2,4-triene
PubChem CID5462987
Molecular FormulaC6H8
Molecular Weight80.13 g/mol
Exact Mass80.06
IUPAC Name(4E)-hexa-1,2,4-triene
SMILESC=C=C/C=C/C
InChIInChI=1S/C6H8/c1-3-5-6-4-2/h4-6H,1H2,2H3/b6-4+
InChIKeyNETPEWDFCPYQCU-GQCTYLIASA-N
XLogP1.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50080.13
LogP ≤ 51.90
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

trans-2-BUTENE
CID 62695
1,3-Pentadiene
CID 62204
cis-2-BUTENE
CID 5287573
1,3-Pentadiene, (3Z)-
CID 643785
2,4-Hexadiene
CID 11600
But-2-ene
CID 12220
Npc50861
CID 637866
1,3,5-Hexatriene
CID 16695
(3E,5E)-trideca-1,3,5-trien-7,9,11-triyne
CID 5322029
(Z)-1,3-Tridecadiene-5,7,9,11-tetrayne
CID 5352699
1,3,5,11-Tridecatetraene-7,9-diyne, (E,E,E)-
CID 5352698
trans,trans-2,4-Hexadiene
CID 638071

Frequently Asked Questions

What is the IUPAC name of (4E)-hexa-1,2,4-triene?
The IUPAC name of (4E)-hexa-1,2,4-triene (CID 5462987) is (4E)-hexa-1,2,4-triene.
What is the SMILES notation for (4E)-hexa-1,2,4-triene?
The canonical SMILES for (4E)-hexa-1,2,4-triene is C=C=C/C=C/C.
What is the InChIKey of (4E)-hexa-1,2,4-triene?
The InChIKey is NETPEWDFCPYQCU-GQCTYLIASA-N. The full InChI is InChI=1S/C6H8/c1-3-5-6-4-2/h4-6H,1H2,2H3/b6-4+.
What are the key properties of (4E)-hexa-1,2,4-triene?
(4E)-hexa-1,2,4-triene has a molecular weight of 80.13 g/mol, XLogP of 1.90, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-hexa-1,2,4-triene is sourced from PubChem (CID 5462987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).