1-buta-1,3-dien-2-yl-2,3-dimethyl-5-phenylbenzene

C18H18 — CID 123647651

IUPAC1-buta-1,3-dien-2-yl-2,3-dimethyl-5-phenylbenzene
SMILESC=CC(=C)c1cc(-c2ccccc2)cc(C)c1C
InChIInChI=1S/C18H18/c1-5-13(2)18-12-17(11-14(3)15(18)4)16-9-7-6-8-10-16/h5-12H,1-2H2,3-4H3
InChIKeyYGIQTGZHBCTAEX-UHFFFAOYSA-N
MW234.34 g/mol
LogP5.17
Rot. Bonds3

About 1-buta-1,3-dien-2-yl-2,3-dimethyl-5-phenylbenzene

1-buta-1,3-dien-2-yl-2,3-dimethyl-5-phenylbenzene (PubChem CID 123647651) has the molecular formula C18H18 and a molecular weight of 234.34 g/mol. Its IUPAC name is 1-buta-1,3-dien-2-yl-2,3-dimethyl-5-phenylbenzene.

Molecular Properties

Compound Name1-buta-1,3-dien-2-yl-2,3-dimethyl-5-phenylbenzene
PubChem CID123647651
Molecular FormulaC18H18
Molecular Weight234.34 g/mol
Exact Mass234.14
IUPAC Name1-buta-1,3-dien-2-yl-2,3-dimethyl-5-phenylbenzene
SMILESC=CC(=C)c1cc(-c2ccccc2)cc(C)c1C
InChIInChI=1S/C18H18/c1-5-13(2)18-12-17(11-14(3)15(18)4)16-9-7-6-8-10-16/h5-12H,1-2H2,3-4H3
InChIKeyYGIQTGZHBCTAEX-UHFFFAOYSA-N
XLogP5.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500234.34
LogP ≤ 55.17
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

2-[(3E)-hexa-1,3,5-trien-3-yl]-6-methyl-4-phenylphenol
CID 142206272
2,6-dimethyl-4-(4-phenylphenyl)phenol
CID 22900078
5-[3-[3,5-dimethyl-4-(3,4,5-trimethylphenyl)phenyl]-5-phenylphenyl]-1,3-dimethyl-2-(3,4,5-trimethylphenyl)benzene;ethane
CID 123394751
5-(3-ethylphenyl)-1,2-dimethyl-3-prop-1-en-2-ylbenzene
CID 123465075
1,2-dimethyl-5-phenyl-3-(3-phenylphenyl)benzene
CID 141408697
4,5-dimethyl-2-phenyl-3-prop-2-enylphenol
CID 174558136
(2,6-dimethyl-4-phenylphenyl)-dihydroxysilane
CID 154110069
CID 68659666
CID 68659666
2-ethenyl-5-phenylbenzene-1,3-dicarboxylic acid
CID 175572544
1,2,3,4-tetramethyl-5-(1-phenylethenyl)benzene
CID 4285324
ethane;1,2,3-trimethyl-5-[4-[3-phenyl-5-[3,4,5-tris(3,4,5-trimethylphenyl)phenyl]phenyl]-2,6-bis(3,4,5-trimethylphenyl)phenyl]benzene
CID 123939497
2,3-dimethyl-N,5-diphenylaniline
CID 174892862

Frequently Asked Questions

What is the IUPAC name of 1-buta-1,3-dien-2-yl-2,3-dimethyl-5-phenylbenzene?
The IUPAC name of 1-buta-1,3-dien-2-yl-2,3-dimethyl-5-phenylbenzene (CID 123647651) is 1-buta-1,3-dien-2-yl-2,3-dimethyl-5-phenylbenzene.
What is the SMILES notation for 1-buta-1,3-dien-2-yl-2,3-dimethyl-5-phenylbenzene?
The canonical SMILES for 1-buta-1,3-dien-2-yl-2,3-dimethyl-5-phenylbenzene is C=CC(=C)c1cc(-c2ccccc2)cc(C)c1C.
What is the InChIKey of 1-buta-1,3-dien-2-yl-2,3-dimethyl-5-phenylbenzene?
The InChIKey is YGIQTGZHBCTAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18/c1-5-13(2)18-12-17(11-14(3)15(18)4)16-9-7-6-8-10-16/h5-12H,1-2H2,3-4H3.
What are the key properties of 1-buta-1,3-dien-2-yl-2,3-dimethyl-5-phenylbenzene?
1-buta-1,3-dien-2-yl-2,3-dimethyl-5-phenylbenzene has a molecular weight of 234.34 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-buta-1,3-dien-2-yl-2,3-dimethyl-5-phenylbenzene is sourced from PubChem (CID 123647651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).