1-[(E)-but-1-enyl]-3-methylbenzene;(3Z)-3-methylhexa-1,3,5-triene

C18H24 — CID 142163059

IUPAC1-[(E)-but-1-enyl]-3-methylbenzene;(3Z)-3-methylhexa-1,3,5-triene
SMILESC=C/C=C(/C)C=C.CC/C=C/c1cccc(C)c1
InChIInChI=1S/C11H14.C7H10/c1-3-4-7-11-8-5-6-10(2)9-11;1-4-6-7(3)5-2/h4-9H,3H2,1-2H3;4-6H,1-2H2,3H3/b7-4+;7-6-
InChIKeyQHMCSJSFORVPAG-VQBNNWQFSA-N
MW240.39 g/mol
LogP5.72
Rot. Bonds4

About 1-[(E)-but-1-enyl]-3-methylbenzene;(3Z)-3-methylhexa-1,3,5-triene

1-[(E)-but-1-enyl]-3-methylbenzene;(3Z)-3-methylhexa-1,3,5-triene (PubChem CID 142163059) has the molecular formula C18H24 and a molecular weight of 240.39 g/mol. Its IUPAC name is 1-[(E)-but-1-enyl]-3-methylbenzene;(3Z)-3-methylhexa-1,3,5-triene.

Molecular Properties

Compound Name1-[(E)-but-1-enyl]-3-methylbenzene;(3Z)-3-methylhexa-1,3,5-triene
PubChem CID142163059
Molecular FormulaC18H24
Molecular Weight240.39 g/mol
Exact Mass240.19
IUPAC Name1-[(E)-but-1-enyl]-3-methylbenzene;(3Z)-3-methylhexa-1,3,5-triene
SMILESC=C/C=C(/C)C=C.CC/C=C/c1cccc(C)c1
InChIInChI=1S/C11H14.C7H10/c1-3-4-7-11-8-5-6-10(2)9-11;1-4-6-7(3)5-2/h4-9H,3H2,1-2H3;4-6H,1-2H2,3H3/b7-4+;7-6-
InChIKeyQHMCSJSFORVPAG-VQBNNWQFSA-N
XLogP5.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500240.39
LogP ≤ 55.72
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

1-[(E)-but-1-enyl]-3-methylbenzene;ethane;ethenamine
CID 143443436
1-[(1Z,4Z,6Z)-4-ethenylocta-1,4,6-trienyl]-3-methylbenzene
CID 142077289
1-methyl-3-pent-1-enylbenzene
CID 54093666
1-[(1Z)-buta-1,3-dienyl]-3-methylbenzene
CID 129406214
1-methyl-3-[(E)-2-(3-methylphenyl)ethenyl]benzene
CID 12625550
1-[(E)-3-bromoprop-1-enyl]-3-methylbenzene
CID 15662681
(3E)-2,3-dimethylhexa-1,3-diene;1-[(1Z,4Z,6Z)-4-ethenylocta-1,4,6-trienyl]-3-methylbenzene
CID 142077288
3-[(Z)-2-(3-hydroxyphenyl)ethenyl]phenol;3-[(E)-2-(3-methylphenyl)ethenyl]phenol
CID 159541553
(3Z)-4-methylocta-1,3,5-triene
CID 142968936
1-ethenyl-3-methylbenzene
CID 7529
[(1E,3Z)-3-methylhexa-1,3,5-trienyl]benzene
CID 165151781
1-bromo-3-[(E)-but-1-enyl]benzene
CID 22159609

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-but-1-enyl]-3-methylbenzene;(3Z)-3-methylhexa-1,3,5-triene?
The IUPAC name of 1-[(E)-but-1-enyl]-3-methylbenzene;(3Z)-3-methylhexa-1,3,5-triene (CID 142163059) is 1-[(E)-but-1-enyl]-3-methylbenzene;(3Z)-3-methylhexa-1,3,5-triene.
What is the SMILES notation for 1-[(E)-but-1-enyl]-3-methylbenzene;(3Z)-3-methylhexa-1,3,5-triene?
The canonical SMILES for 1-[(E)-but-1-enyl]-3-methylbenzene;(3Z)-3-methylhexa-1,3,5-triene is C=C/C=C(/C)C=C.CC/C=C/c1cccc(C)c1.
What is the InChIKey of 1-[(E)-but-1-enyl]-3-methylbenzene;(3Z)-3-methylhexa-1,3,5-triene?
The InChIKey is QHMCSJSFORVPAG-VQBNNWQFSA-N. The full InChI is InChI=1S/C11H14.C7H10/c1-3-4-7-11-8-5-6-10(2)9-11;1-4-6-7(3)5-2/h4-9H,3H2,1-2H3;4-6H,1-2H2,3H3/b7-4+;7-6-.
What are the key properties of 1-[(E)-but-1-enyl]-3-methylbenzene;(3Z)-3-methylhexa-1,3,5-triene?
1-[(E)-but-1-enyl]-3-methylbenzene;(3Z)-3-methylhexa-1,3,5-triene has a molecular weight of 240.39 g/mol, XLogP of 5.72, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-but-1-enyl]-3-methylbenzene;(3Z)-3-methylhexa-1,3,5-triene is sourced from PubChem (CID 142163059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).