1,3,5-Hexatriene, 2-methyl-, (E)-

C7H10 — CID 5367392

IUPAC(3E)-2-methylhexa-1,3,5-triene
SMILESCC(=C)/C=C/C=C
InChIInChI=1S/C7H10/c1-4-5-6-7(2)3/h4-6H,1-2H2,3H3/b6-5+
InChIKeyPPWGXYXJMQAWSX-AATRIKPKSA-N
MW94.15 g/mol
LogP3.10
Rot. Bonds2

About 1,3,5-Hexatriene, 2-methyl-, (E)-

1,3,5-Hexatriene, 2-methyl-, (E)- (PubChem CID 5367392) has the molecular formula C7H10 and a molecular weight of 94.15 g/mol. Its IUPAC name is (3E)-2-methylhexa-1,3,5-triene.

Molecular Properties

Compound Name1,3,5-Hexatriene, 2-methyl-, (E)-
PubChem CID5367392
Molecular FormulaC7H10
Molecular Weight94.15 g/mol
Exact Mass94.08
IUPAC Name(3E)-2-methylhexa-1,3,5-triene
SMILESCC(=C)/C=C/C=C
InChIInChI=1S/C7H10/c1-4-5-6-7(2)3/h4-6H,1-2H2,3H3/b6-5+
InChIKeyPPWGXYXJMQAWSX-AATRIKPKSA-N
XLogP3.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms7
Complexity96

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50094.15
LogP ≤ 53.10
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-Alloocimene
CID 5368821
Farnesene
CID 5281516
beta-Ocimene
CID 18756
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
2-Pentene, 3-methyl-, (2Z)-
CID 643935
2-Methyl-1,3-cyclohexadiene
CID 73885

Frequently Asked Questions

What is the IUPAC name of 1,3,5-Hexatriene, 2-methyl-, (E)-?
The IUPAC name of 1,3,5-Hexatriene, 2-methyl-, (E)- (CID 5367392) is (3E)-2-methylhexa-1,3,5-triene.
What is the SMILES notation for 1,3,5-Hexatriene, 2-methyl-, (E)-?
The canonical SMILES for 1,3,5-Hexatriene, 2-methyl-, (E)- is CC(=C)/C=C/C=C.
What is the InChIKey of 1,3,5-Hexatriene, 2-methyl-, (E)-?
The InChIKey is PPWGXYXJMQAWSX-AATRIKPKSA-N. The full InChI is InChI=1S/C7H10/c1-4-5-6-7(2)3/h4-6H,1-2H2,3H3/b6-5+.
What are the key properties of 1,3,5-Hexatriene, 2-methyl-, (E)-?
1,3,5-Hexatriene, 2-methyl-, (E)- has a molecular weight of 94.15 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-Hexatriene, 2-methyl-, (E)- is sourced from PubChem (CID 5367392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).