1,4-dimethyl-2-[(1E)-1-phenylbuta-1,3-dienyl]benzene

C18H18 — CID 102501340

IUPAC1,4-dimethyl-2-[(1E)-1-phenylbuta-1,3-dienyl]benzene
SMILESC=C/C=C(\c1ccccc1)c1cc(C)ccc1C
InChIInChI=1S/C18H18/c1-4-8-17(16-9-6-5-7-10-16)18-13-14(2)11-12-15(18)3/h4-13H,1H2,2-3H3/b17-8+
InChIKeyPBMQUTLVDZGYIF-CAOOACKPSA-N
MW234.34 g/mol
LogP4.92
Rot. Bonds3

About 1,4-dimethyl-2-[(1E)-1-phenylbuta-1,3-dienyl]benzene

1,4-dimethyl-2-[(1E)-1-phenylbuta-1,3-dienyl]benzene (PubChem CID 102501340) has the molecular formula C18H18 and a molecular weight of 234.34 g/mol. Its IUPAC name is 1,4-dimethyl-2-[(1E)-1-phenylbuta-1,3-dienyl]benzene.

Molecular Properties

Compound Name1,4-dimethyl-2-[(1E)-1-phenylbuta-1,3-dienyl]benzene
PubChem CID102501340
Molecular FormulaC18H18
Molecular Weight234.34 g/mol
Exact Mass234.14
IUPAC Name1,4-dimethyl-2-[(1E)-1-phenylbuta-1,3-dienyl]benzene
SMILESC=C/C=C(\c1ccccc1)c1cc(C)ccc1C
InChIInChI=1S/C18H18/c1-4-8-17(16-9-6-5-7-10-16)18-13-14(2)11-12-15(18)3/h4-13H,1H2,2-3H3/b17-8+
InChIKeyPBMQUTLVDZGYIF-CAOOACKPSA-N
XLogP4.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 54.92
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

1,4-dimethyl-2-[(1Z)-3-methyl-1-phenylbuta-1,3-dienyl]benzene
CID 142303398
1-phenylbuta-1,3-dienylbenzene;samarium
CID 173396801
4-methyl-N-(4-methylphenyl)-N-[4-(1-phenylbuta-1,3-dienyl)phenyl]aniline
CID 173389994
1,4-dimethyl-2-[1-(2-methylphenyl)prop-1-enyl]benzene
CID 90922065
3,6-bis[(1Z)-1-phenylbuta-1,3-dienyl]benzene-1,2-diamine
CID 89196308
1-phenyl-2-[(1Z)-1-phenylbuta-1,3-dienyl]benzene
CID 139038108
(Z)-1,2-bis(2,5-dimethylphenyl)ethene-1,2-diol
CID 126634568
3-chloro-3-(2,5-dimethylphenyl)-2-phenylprop-2-enenitrile
CID 76922556
[3-(2,5-dimethylbenzoyl)phenyl]-phenylmethanone
CID 90191697
benzoyl 2,5-dimethylbenzoate
CID 87941827
1-[(Z)-1,2-diphenylethenyl]-2,4-dimethylbenzene
CID 155936841
3-amino-2-(3,4-dichlorophenyl)-N-[4-methyl-3-[(1Z)-1-phenylbuta-1,3-dienyl]phenyl]propanamide
CID 88964807

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-2-[(1E)-1-phenylbuta-1,3-dienyl]benzene?
The IUPAC name of 1,4-dimethyl-2-[(1E)-1-phenylbuta-1,3-dienyl]benzene (CID 102501340) is 1,4-dimethyl-2-[(1E)-1-phenylbuta-1,3-dienyl]benzene.
What is the SMILES notation for 1,4-dimethyl-2-[(1E)-1-phenylbuta-1,3-dienyl]benzene?
The canonical SMILES for 1,4-dimethyl-2-[(1E)-1-phenylbuta-1,3-dienyl]benzene is C=C/C=C(\c1ccccc1)c1cc(C)ccc1C.
What is the InChIKey of 1,4-dimethyl-2-[(1E)-1-phenylbuta-1,3-dienyl]benzene?
The InChIKey is PBMQUTLVDZGYIF-CAOOACKPSA-N. The full InChI is InChI=1S/C18H18/c1-4-8-17(16-9-6-5-7-10-16)18-13-14(2)11-12-15(18)3/h4-13H,1H2,2-3H3/b17-8+.
What are the key properties of 1,4-dimethyl-2-[(1E)-1-phenylbuta-1,3-dienyl]benzene?
1,4-dimethyl-2-[(1E)-1-phenylbuta-1,3-dienyl]benzene has a molecular weight of 234.34 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-2-[(1E)-1-phenylbuta-1,3-dienyl]benzene is sourced from PubChem (CID 102501340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).