1-[(1E)-3-benzylbuta-1,3-dienyl]-4-methylbenzene

C18H18 — CID 102460258

IUPAC1-[(1E)-3-benzylbuta-1,3-dienyl]-4-methylbenzene
SMILESC=C(/C=C/c1ccc(C)cc1)Cc1ccccc1
InChIInChI=1S/C18H18/c1-15-8-11-17(12-9-15)13-10-16(2)14-18-6-4-3-5-7-18/h3-13H,2,14H2,1H3/b13-10+
InChIKeyPPUZWDGZFXXPLS-JLHYYAGUSA-N
MW234.34 g/mol
LogP4.81
Rot. Bonds4

About 1-[(1E)-3-benzylbuta-1,3-dienyl]-4-methylbenzene

1-[(1E)-3-benzylbuta-1,3-dienyl]-4-methylbenzene (PubChem CID 102460258) has the molecular formula C18H18 and a molecular weight of 234.34 g/mol. Its IUPAC name is 1-[(1E)-3-benzylbuta-1,3-dienyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[(1E)-3-benzylbuta-1,3-dienyl]-4-methylbenzene
PubChem CID102460258
Molecular FormulaC18H18
Molecular Weight234.34 g/mol
Exact Mass234.14
IUPAC Name1-[(1E)-3-benzylbuta-1,3-dienyl]-4-methylbenzene
SMILESC=C(/C=C/c1ccc(C)cc1)Cc1ccccc1
InChIInChI=1S/C18H18/c1-15-8-11-17(12-9-15)13-10-16(2)14-18-6-4-3-5-7-18/h3-13H,2,14H2,1H3/b13-10+
InChIKeyPPUZWDGZFXXPLS-JLHYYAGUSA-N
XLogP4.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 54.81
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

(1E,4E)-1-(4-methylphenyl)-5-phenylpenta-1,4-dien-3-one
CID 6175900
1-methyl-4-(3-phenylprop-1-en-2-yl)benzene
CID 134964621
ethane;1-methyl-4-(2-methylidenebut-3-enyl)benzene;1-methyl-4-[4-[(E)-prop-1-enyl]phenyl]benzene
CID 145217102
(2E)-4-benzylpenta-2,4-dienal
CID 146162292
ethane;1-methyl-4-[(E)-2-[4-[(E)-2-[4-[(E)-2-methylbut-2-enyl]phenyl]ethenyl]phenyl]ethenyl]benzene;toluene;bis(1,3-xylene)
CID 143616422
1-ethynyl-4-[(3E)-2-methylidene-5-[(4-methylphenyl)methyl]hexa-3,5-dienyl]benzene
CID 159671138
methane;1-methyl-4-[(E)-2-phenylethenyl]benzene
CID 144677664
1-methyl-4-[4-[(E)-3-phenylprop-1-enyl]phenyl]benzene
CID 144681083
(E)-3-(4-methylphenyl)prop-2-enoic acid
CID 731767
3-phenylpropyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 6234129
3-methylidenehexa-1,5-dienylbenzene
CID 91462771
3-benzylbuta-1,3-dien-1-one
CID 142401977

Frequently Asked Questions

What is the IUPAC name of 1-[(1E)-3-benzylbuta-1,3-dienyl]-4-methylbenzene?
The IUPAC name of 1-[(1E)-3-benzylbuta-1,3-dienyl]-4-methylbenzene (CID 102460258) is 1-[(1E)-3-benzylbuta-1,3-dienyl]-4-methylbenzene.
What is the SMILES notation for 1-[(1E)-3-benzylbuta-1,3-dienyl]-4-methylbenzene?
The canonical SMILES for 1-[(1E)-3-benzylbuta-1,3-dienyl]-4-methylbenzene is C=C(/C=C/c1ccc(C)cc1)Cc1ccccc1.
What is the InChIKey of 1-[(1E)-3-benzylbuta-1,3-dienyl]-4-methylbenzene?
The InChIKey is PPUZWDGZFXXPLS-JLHYYAGUSA-N. The full InChI is InChI=1S/C18H18/c1-15-8-11-17(12-9-15)13-10-16(2)14-18-6-4-3-5-7-18/h3-13H,2,14H2,1H3/b13-10+.
What are the key properties of 1-[(1E)-3-benzylbuta-1,3-dienyl]-4-methylbenzene?
1-[(1E)-3-benzylbuta-1,3-dienyl]-4-methylbenzene has a molecular weight of 234.34 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E)-3-benzylbuta-1,3-dienyl]-4-methylbenzene is sourced from PubChem (CID 102460258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).