[(4E)-3-methylhexa-1,2,4-trienyl]benzene

C13H14 — CID 53467438

IUPAC[(4E)-3-methylhexa-1,2,4-trienyl]benzene
SMILESC/C=C/C(C)=C=Cc1ccccc1
InChIInChI=1S/C13H14/c1-3-7-12(2)10-11-13-8-5-4-6-9-13/h3-9,11H,1-2H3/b7-3+
InChIKeyNYLNURVROJUXDT-XVNBXDOJSA-N
MW170.25 g/mol
LogP3.82
Rot. Bonds2

About [(4E)-3-methylhexa-1,2,4-trienyl]benzene

[(4E)-3-methylhexa-1,2,4-trienyl]benzene (PubChem CID 53467438) has the molecular formula C13H14 and a molecular weight of 170.25 g/mol. Its IUPAC name is [(4E)-3-methylhexa-1,2,4-trienyl]benzene.

Molecular Properties

Compound Name[(4E)-3-methylhexa-1,2,4-trienyl]benzene
PubChem CID53467438
Molecular FormulaC13H14
Molecular Weight170.25 g/mol
Exact Mass170.11
IUPAC Name[(4E)-3-methylhexa-1,2,4-trienyl]benzene
SMILESC/C=C/C(C)=C=Cc1ccccc1
InChIInChI=1S/C13H14/c1-3-7-12(2)10-11-13-8-5-4-6-9-13/h3-9,11H,1-2H3/b7-3+
InChIKeyNYLNURVROJUXDT-XVNBXDOJSA-N
XLogP3.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 53.82
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

4-methylpenta-1,2,3-trienylbenzene
CID 11805007
1,3-diphenylpropa-1,2-dienylbenzene;hydrochloride
CID 175335155
(1E,4E)-2-methyl-1-phenylhexa-1,4-dien-3-one
CID 11355910
(4-methyl-1-phenylpenta-1,2-dien-3-yl)benzene
CID 10633480
2-methylprop-1-ene;prop-1-enylbenzene
CID 159398711
3-(cyclohexen-1-yl)buta-1,2-dienylbenzene
CID 11390193
1,5-diphenylpenta-1,2-dien-3-ylbenzene
CID 134978580
[5-methyl-3-(2-phenylethenylidene)hexyl]benzene
CID 176549541
N,N-dibenzylbut-2-enamide
CID 71340814
1-[4-(3-phenylpropa-1,2-dienyl)phenyl]ethanone
CID 102318435
(2E,5E)-1-phenylhepta-2,5-dien-4-one
CID 102247041
[(4E)-1-cyclohexyl-3-methylhexa-1,2,4-trienyl]benzene
CID 53467222

Frequently Asked Questions

What is the IUPAC name of [(4E)-3-methylhexa-1,2,4-trienyl]benzene?
The IUPAC name of [(4E)-3-methylhexa-1,2,4-trienyl]benzene (CID 53467438) is [(4E)-3-methylhexa-1,2,4-trienyl]benzene.
What is the SMILES notation for [(4E)-3-methylhexa-1,2,4-trienyl]benzene?
The canonical SMILES for [(4E)-3-methylhexa-1,2,4-trienyl]benzene is C/C=C/C(C)=C=Cc1ccccc1.
What is the InChIKey of [(4E)-3-methylhexa-1,2,4-trienyl]benzene?
The InChIKey is NYLNURVROJUXDT-XVNBXDOJSA-N. The full InChI is InChI=1S/C13H14/c1-3-7-12(2)10-11-13-8-5-4-6-9-13/h3-9,11H,1-2H3/b7-3+.
What are the key properties of [(4E)-3-methylhexa-1,2,4-trienyl]benzene?
[(4E)-3-methylhexa-1,2,4-trienyl]benzene has a molecular weight of 170.25 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-3-methylhexa-1,2,4-trienyl]benzene is sourced from PubChem (CID 53467438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).