1-[1-[4-(6-but-2-en-2-yl-3-ethenylidene-4-methylnona-4,6-dienyl)phenyl]ethenyl]-2-ethyl-4-methylbenzene

C33H40 — CID 123447151

IUPAC1-[1-[4-(6-but-2-en-2-yl-3-ethenylidene-4-methylnona-4,6-dienyl)phenyl]ethenyl]-2-ethyl-4-methylbenzene
SMILESC=C=C(CCc1ccc(C(=C)c2ccc(C)cc2CC)cc1)C(C)=CC(=CCC)C(C)=CC
InChIInChI=1S/C33H40/c1-9-13-32(25(6)10-2)23-26(7)29(11-3)18-15-28-16-19-31(20-17-28)27(8)33-21-14-24(5)22-30(33)12-4/h10,13-14,16-17,19-23H,3,8-9,12,15,18H2,1-2,4-7H3
InChIKeyWMRONQGYUMWNSG-UHFFFAOYSA-N
MW436.68 g/mol
LogP9.51
Rot. Bonds10

About 1-[1-[4-(6-but-2-en-2-yl-3-ethenylidene-4-methylnona-4,6-dienyl)phenyl]ethenyl]-2-ethyl-4-methylbenzene

1-[1-[4-(6-but-2-en-2-yl-3-ethenylidene-4-methylnona-4,6-dienyl)phenyl]ethenyl]-2-ethyl-4-methylbenzene (PubChem CID 123447151) has the molecular formula C33H40 and a molecular weight of 436.68 g/mol. Its IUPAC name is 1-[1-[4-(6-but-2-en-2-yl-3-ethenylidene-4-methylnona-4,6-dienyl)phenyl]ethenyl]-2-ethyl-4-methylbenzene.

Molecular Properties

Compound Name1-[1-[4-(6-but-2-en-2-yl-3-ethenylidene-4-methylnona-4,6-dienyl)phenyl]ethenyl]-2-ethyl-4-methylbenzene
PubChem CID123447151
Molecular FormulaC33H40
Molecular Weight436.68 g/mol
Exact Mass436.31
IUPAC Name1-[1-[4-(6-but-2-en-2-yl-3-ethenylidene-4-methylnona-4,6-dienyl)phenyl]ethenyl]-2-ethyl-4-methylbenzene
SMILESC=C=C(CCc1ccc(C(=C)c2ccc(C)cc2CC)cc1)C(C)=CC(=CCC)C(C)=CC
InChIInChI=1S/C33H40/c1-9-13-32(25(6)10-2)23-26(7)29(11-3)18-15-28-16-19-31(20-17-28)27(8)33-21-14-24(5)22-30(33)12-4/h10,13-14,16-17,19-23H,3,8-9,12,15,18H2,1-2,4-7H3
InChIKeyWMRONQGYUMWNSG-UHFFFAOYSA-N
XLogP9.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.68
LogP ≤ 59.51
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-[1-(4-ethylphenyl)ethenyl]-2,4-dimethylbenzene
CID 123269031
1-(3-methylbut-3-enyl)-4-prop-1-en-2-ylbenzene
CID 143231860
1-[1-(2-ethylphenyl)ethenyl]-2,4-dimethylbenzene
CID 54132203
N-[(Z)-1-(2,4-dimethylphenyl)prop-1-enyl]-2-methyl-1-[4-[2-(4-prop-1-en-2-ylphenyl)ethyl]phenyl]octan-3-imine
CID 142933779
3-bromo-1-(2-ethyl-4-methylphenyl)propan-1-one
CID 134624571
2-ethyl-4-methylbenzoic acid
CID 19886963
2-buta-2,3-dien-2-yl-1-ethyl-4-[(3Z)-5-methyl-3-(6-methylcyclohexa-1,5-dien-1-yl)hexa-3,5-dienyl]benzene
CID 143183807
bis(2-ethyl-4-prop-1-en-2-ylphenyl)methanone
CID 54475373
2-(5-methyl-2-prop-1-en-2-ylphenyl)ethanamine
CID 174410424
(2E,4Z)-1-(5-methyl-2-prop-1-en-2-ylphenyl)-4-propylhepta-2,4-dien-6-yn-2-ol
CID 138721263
2-[1-(4-methoxyphenyl)pent-4-en-2-yl]-4-methyl-1-(1-phenylethenyl)benzene
CID 177417374
1-(2-ethyl-4-methylphenyl)prop-2-en-1-one;1-(2-propan-2-ylphenyl)prop-2-en-1-one
CID 176716175

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(6-but-2-en-2-yl-3-ethenylidene-4-methylnona-4,6-dienyl)phenyl]ethenyl]-2-ethyl-4-methylbenzene?
The IUPAC name of 1-[1-[4-(6-but-2-en-2-yl-3-ethenylidene-4-methylnona-4,6-dienyl)phenyl]ethenyl]-2-ethyl-4-methylbenzene (CID 123447151) is 1-[1-[4-(6-but-2-en-2-yl-3-ethenylidene-4-methylnona-4,6-dienyl)phenyl]ethenyl]-2-ethyl-4-methylbenzene.
What is the SMILES notation for 1-[1-[4-(6-but-2-en-2-yl-3-ethenylidene-4-methylnona-4,6-dienyl)phenyl]ethenyl]-2-ethyl-4-methylbenzene?
The canonical SMILES for 1-[1-[4-(6-but-2-en-2-yl-3-ethenylidene-4-methylnona-4,6-dienyl)phenyl]ethenyl]-2-ethyl-4-methylbenzene is C=C=C(CCc1ccc(C(=C)c2ccc(C)cc2CC)cc1)C(C)=CC(=CCC)C(C)=CC.
What is the InChIKey of 1-[1-[4-(6-but-2-en-2-yl-3-ethenylidene-4-methylnona-4,6-dienyl)phenyl]ethenyl]-2-ethyl-4-methylbenzene?
The InChIKey is WMRONQGYUMWNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40/c1-9-13-32(25(6)10-2)23-26(7)29(11-3)18-15-28-16-19-31(20-17-28)27(8)33-21-14-24(5)22-30(33)12-4/h10,13-14,16-17,19-23H,3,8-9,12,15,18H2,1-2,4-7H3.
What are the key properties of 1-[1-[4-(6-but-2-en-2-yl-3-ethenylidene-4-methylnona-4,6-dienyl)phenyl]ethenyl]-2-ethyl-4-methylbenzene?
1-[1-[4-(6-but-2-en-2-yl-3-ethenylidene-4-methylnona-4,6-dienyl)phenyl]ethenyl]-2-ethyl-4-methylbenzene has a molecular weight of 436.68 g/mol, XLogP of 9.51, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(6-but-2-en-2-yl-3-ethenylidene-4-methylnona-4,6-dienyl)phenyl]ethenyl]-2-ethyl-4-methylbenzene is sourced from PubChem (CID 123447151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).