2-methylhepta-1,3,5-triene

C8H12 — CID 54571604

IUPAC2-methylhepta-1,3,5-triene
SMILESC=C(C)C=CC=CC
InChIInChI=1S/C8H12/c1-4-5-6-7-8(2)3/h4-7H,2H2,1,3H3
InChIKeyACSZKAMAFKWIIO-UHFFFAOYSA-N
MW108.18 g/mol
LogP2.69
Rot. Bonds2

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

2-methylhepta-1,3,5-triene (PubChem CID 54571604) has the molecular formula C8H12 and a molecular weight of 108.18 g/mol. Its IUPAC name is 2-methylhepta-1,3,5-triene.

Molecular Properties

Compound Name2-methylhepta-1,3,5-triene
PubChem CID54571604
Molecular FormulaC8H12
Molecular Weight108.18 g/mol
Exact Mass108.09
IUPAC Name2-methylhepta-1,3,5-triene
SMILESC=C(C)C=CC=CC
InChIInChI=1S/C8H12/c1-4-5-6-7-8(2)3/h4-7H,2H2,1,3H3
InChIKeyACSZKAMAFKWIIO-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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Frequently Asked Questions

What is the IUPAC name of 2-methylhepta-1,3,5-triene?
The IUPAC name of 2-methylhepta-1,3,5-triene (CID 54571604) is 2-methylhepta-1,3,5-triene.
What is the SMILES notation for 2-methylhepta-1,3,5-triene?
The canonical SMILES for 2-methylhepta-1,3,5-triene is C=C(C)C=CC=CC.
What is the InChIKey of 2-methylhepta-1,3,5-triene?
The InChIKey is ACSZKAMAFKWIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12/c1-4-5-6-7-8(2)3/h4-7H,2H2,1,3H3.
What are the key properties of 2-methylhepta-1,3,5-triene?
2-methylhepta-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-methylhepta-1,3,5-triene is sourced from PubChem (CID 54571604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).