3-methylhepta-1,3,6-triene

C8H12 — CID 71444747

IUPAC3-methylhepta-1,3,6-triene
SMILESC=CCC=C(C)C=C
InChIInChI=1S/C8H12/c1-4-6-7-8(3)5-2/h4-5,7H,1-2,6H2,3H3
InChIKeyFPFFMFXHRMUXKQ-UHFFFAOYSA-N
MW108.18 g/mol
LogP2.69
Rot. Bonds3

About 3-methylhepta-1,3,6-triene

3-methylhepta-1,3,6-triene (PubChem CID 71444747) has the molecular formula C8H12 and a molecular weight of 108.18 g/mol. Its IUPAC name is 3-methylhepta-1,3,6-triene.

Molecular Properties

Compound Name3-methylhepta-1,3,6-triene
PubChem CID71444747
Molecular FormulaC8H12
Molecular Weight108.18 g/mol
Exact Mass108.09
IUPAC Name3-methylhepta-1,3,6-triene
SMILESC=CCC=C(C)C=C
InChIInChI=1S/C8H12/c1-4-6-7-8(3)5-2/h4-5,7H,1-2,6H2,3H3
InChIKeyFPFFMFXHRMUXKQ-UHFFFAOYSA-N
XLogP2.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylhepta-1,3,6-triene?
The IUPAC name of 3-methylhepta-1,3,6-triene (CID 71444747) is 3-methylhepta-1,3,6-triene.
What is the SMILES notation for 3-methylhepta-1,3,6-triene?
The canonical SMILES for 3-methylhepta-1,3,6-triene is C=CCC=C(C)C=C.
What is the InChIKey of 3-methylhepta-1,3,6-triene?
The InChIKey is FPFFMFXHRMUXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12/c1-4-6-7-8(3)5-2/h4-5,7H,1-2,6H2,3H3.
What are the key properties of 3-methylhepta-1,3,6-triene?
3-methylhepta-1,3,6-triene has a molecular weight of 108.18 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylhepta-1,3,6-triene is sourced from PubChem (CID 71444747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).