1-[(2E)-hexa-2,4,5-trien-3-yl]-3-methylbenzene

C13H14 — CID 143802893

IUPAC1-[(2E)-hexa-2,4,5-trien-3-yl]-3-methylbenzene
SMILESC=C=C/C(=C\C)c1cccc(C)c1
InChIInChI=1S/C13H14/c1-4-7-12(5-2)13-9-6-8-11(3)10-13/h5-10H,1H2,2-3H3/b12-5+
InChIKeyZKIQRAXMUQHRJA-LFYBBSHMSA-N
MW170.25 g/mol
LogP3.74
Rot. Bonds2

About 1-[(2E)-hexa-2,4,5-trien-3-yl]-3-methylbenzene

1-[(2E)-hexa-2,4,5-trien-3-yl]-3-methylbenzene (PubChem CID 143802893) has the molecular formula C13H14 and a molecular weight of 170.25 g/mol. Its IUPAC name is 1-[(2E)-hexa-2,4,5-trien-3-yl]-3-methylbenzene.

Molecular Properties

Compound Name1-[(2E)-hexa-2,4,5-trien-3-yl]-3-methylbenzene
PubChem CID143802893
Molecular FormulaC13H14
Molecular Weight170.25 g/mol
Exact Mass170.11
IUPAC Name1-[(2E)-hexa-2,4,5-trien-3-yl]-3-methylbenzene
SMILESC=C=C/C(=C\C)c1cccc(C)c1
InChIInChI=1S/C13H14/c1-4-7-12(5-2)13-9-6-8-11(3)10-13/h5-10H,1H2,2-3H3/b12-5+
InChIKeyZKIQRAXMUQHRJA-LFYBBSHMSA-N
XLogP3.74
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 ≤ 53.74
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

3-hydroxy-2-(3-methylphenyl)prop-2-enal
CID 5011730
(3-methylbenzoyl)azanium
CID 153183849
N-[1-(3-methylphenyl)ethenyl]hydroxylamine
CID 142051233
1-methyl-3-(1-phenylprop-1-enyl)benzene
CID 54065155
ethane;1-methyl-3-[(2E,4E)-7-methylocta-2,4,6-trien-4-yl]benzene
CID 143291684
1-(3-methylphenyl)ethenylhydrazine
CID 129060271
bis(3-methylphenyl)methanone
CID 17848
1,2-bis(3-methylphenyl)ethene-1,2-dithiol
CID 76563900
ethane;ethene;1-methyl-3-prop-1-en-2-ylbenzene
CID 142829669
1-methyl-3-(2-methylhexa-2,4-dien-3-yl)benzene
CID 123992267
3-(3-methylphenyl)but-3-enenitrile
CID 166829284
N',3-dimethyl-N-methylidenebenzenecarboximidamide
CID 144989713

Frequently Asked Questions

What is the IUPAC name of 1-[(2E)-hexa-2,4,5-trien-3-yl]-3-methylbenzene?
The IUPAC name of 1-[(2E)-hexa-2,4,5-trien-3-yl]-3-methylbenzene (CID 143802893) is 1-[(2E)-hexa-2,4,5-trien-3-yl]-3-methylbenzene.
What is the SMILES notation for 1-[(2E)-hexa-2,4,5-trien-3-yl]-3-methylbenzene?
The canonical SMILES for 1-[(2E)-hexa-2,4,5-trien-3-yl]-3-methylbenzene is C=C=C/C(=C\C)c1cccc(C)c1.
What is the InChIKey of 1-[(2E)-hexa-2,4,5-trien-3-yl]-3-methylbenzene?
The InChIKey is ZKIQRAXMUQHRJA-LFYBBSHMSA-N. The full InChI is InChI=1S/C13H14/c1-4-7-12(5-2)13-9-6-8-11(3)10-13/h5-10H,1H2,2-3H3/b12-5+.
What are the key properties of 1-[(2E)-hexa-2,4,5-trien-3-yl]-3-methylbenzene?
1-[(2E)-hexa-2,4,5-trien-3-yl]-3-methylbenzene has a molecular weight of 170.25 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E)-hexa-2,4,5-trien-3-yl]-3-methylbenzene is sourced from PubChem (CID 143802893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).