(3E)-5-methylhepta-1,3,6-triene

C8H12 — CID 5367027

IUPAC(3E)-5-methylhepta-1,3,6-triene
SMILESC=C/C=C/C(C)C=C
InChIInChI=1S/C8H12/c1-4-6-7-8(3)5-2/h4-8H,1-2H2,3H3/b7-6+
InChIKeyNDRUXLROLQGDNL-VOTSOKGWSA-N
MW108.18 g/mol
LogP2.55
Rot. Bonds3

About (3E)-5-methylhepta-1,3,6-triene

(3E)-5-methylhepta-1,3,6-triene (PubChem CID 5367027) has the molecular formula C8H12 and a molecular weight of 108.18 g/mol. Its IUPAC name is (3E)-5-methylhepta-1,3,6-triene.

Molecular Properties

Compound Name(3E)-5-methylhepta-1,3,6-triene
PubChem CID5367027
Molecular FormulaC8H12
Molecular Weight108.18 g/mol
Exact Mass108.09
IUPAC Name(3E)-5-methylhepta-1,3,6-triene
SMILESC=C/C=C/C(C)C=C
InChIInChI=1S/C8H12/c1-4-6-7-8(3)5-2/h4-8H,1-2H2,3H3/b7-6+
InChIKeyNDRUXLROLQGDNL-VOTSOKGWSA-N
XLogP2.55
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 ≤ 52.55
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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Related Compounds

9-methylundeca-1,3,7,10-tetraene
CID 154197788
(3E,6E,8E)-5-methyldeca-1,3,6,8-tetraene
CID 132576789
(3S,4E)-3-methylhexa-1,4-diene
CID 173019569
ethane;3-methylpenta-1,4-diene
CID 144868161
butane;(4Z)-3,7-dimethylocta-1,4,6-triene;ethane
CID 143356307
(2R,3R,4E)-hepta-4,6-diene-2,3-diol
CID 156581778
(3E)-5-methoxyhexa-1,3-diene
CID 13463245
3,7-dimethyldeca-1,4,6-triene
CID 123725882
3-methylocta-1,4-diene
CID 123442447
5-ethyl-6-methylhepta-1,3-diene
CID 91204773
(3E)-2-methylhexa-3,5-dienoic acid
CID 22754992
3,6-dimethylocta-1,4,6-triene
CID 90763944

Frequently Asked Questions

What is the IUPAC name of (3E)-5-methylhepta-1,3,6-triene?
The IUPAC name of (3E)-5-methylhepta-1,3,6-triene (CID 5367027) is (3E)-5-methylhepta-1,3,6-triene.
What is the SMILES notation for (3E)-5-methylhepta-1,3,6-triene?
The canonical SMILES for (3E)-5-methylhepta-1,3,6-triene is C=C/C=C/C(C)C=C.
What is the InChIKey of (3E)-5-methylhepta-1,3,6-triene?
The InChIKey is NDRUXLROLQGDNL-VOTSOKGWSA-N. The full InChI is InChI=1S/C8H12/c1-4-6-7-8(3)5-2/h4-8H,1-2H2,3H3/b7-6+.
What are the key properties of (3E)-5-methylhepta-1,3,6-triene?
(3E)-5-methylhepta-1,3,6-triene has a molecular weight of 108.18 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-methylhepta-1,3,6-triene is sourced from PubChem (CID 5367027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).