2,5-dimethylhexa-1,3,5-triene

C8H12 — CID 21024

IUPAC2,5-dimethylhexa-1,3,5-triene
SMILESC=C(C)C=CC(=C)C
InChIInChI=1S/C8H12/c1-7(2)5-6-8(3)4/h5-6H,1,3H2,2,4H3
InChIKeyZVFFWOKVVPSTAL-UHFFFAOYSA-N
MW108.18 g/mol
LogP2.69
Rot. Bonds2

About 2,5-dimethylhexa-1,3,5-triene

2,5-dimethylhexa-1,3,5-triene (PubChem CID 21024) has the molecular formula C8H12 and a molecular weight of 108.18 g/mol. Its IUPAC name is 2,5-dimethylhexa-1,3,5-triene.

Molecular Properties

Compound Name2,5-dimethylhexa-1,3,5-triene
PubChem CID21024
Molecular FormulaC8H12
Molecular Weight108.18 g/mol
Exact Mass108.09
IUPAC Name2,5-dimethylhexa-1,3,5-triene
SMILESC=C(C)C=CC(=C)C
InChIInChI=1S/C8H12/c1-7(2)5-6-8(3)4/h5-6H,1,3H2,2,4H3
InChIKeyZVFFWOKVVPSTAL-UHFFFAOYSA-N
XLogP2.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.18
LogP ≤ 52.69
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

Myrcene
CID 31253
trans-Alloocimene
CID 5368821
Farnesene
CID 5281516
beta-Ocimene
CID 18756
beta-Farnesene
CID 5281517
beta-Ocimene, (3Z)-
CID 5320250
beta-OCIMENE, (3E)-
CID 5281553
1-Methylcyclohexa-1,3-diene
CID 121731
2,6-Dimethylocta-2,4,6-triene
CID 12658
2,4-Hexadiene, 3-methyl-
CID 5367612
1,3-Pentadiene, 2-methyl-
CID 14238
1-Methyl-1,3-cyclopentadiene
CID 66775

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethylhexa-1,3,5-triene?
The IUPAC name of 2,5-dimethylhexa-1,3,5-triene (CID 21024) is 2,5-dimethylhexa-1,3,5-triene.
What is the SMILES notation for 2,5-dimethylhexa-1,3,5-triene?
The canonical SMILES for 2,5-dimethylhexa-1,3,5-triene is C=C(C)C=CC(=C)C.
What is the InChIKey of 2,5-dimethylhexa-1,3,5-triene?
The InChIKey is ZVFFWOKVVPSTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12/c1-7(2)5-6-8(3)4/h5-6H,1,3H2,2,4H3.
What are the key properties of 2,5-dimethylhexa-1,3,5-triene?
2,5-dimethylhexa-1,3,5-triene has a molecular weight of 108.18 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylhexa-1,3,5-triene is sourced from PubChem (CID 21024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).