4-[8-[1-(3,4-dimethylphenyl)ethenyl]-2-methylundecyl]-1,2-dimethylbenzene

C30H44 — CID 142193611

IUPAC4-[8-[1-(3,4-dimethylphenyl)ethenyl]-2-methylundecyl]-1,2-dimethylbenzene
SMILESC=C(c1ccc(C)c(C)c1)C(CCC)CCCCCC(C)Cc1ccc(C)c(C)c1
InChIInChI=1S/C30H44/c1-8-12-29(27(7)30-18-16-24(4)26(6)21-30)14-11-9-10-13-22(2)19-28-17-15-23(3)25(5)20-28/h15-18,20-22,29H,7-14,19H2,1-6H3
InChIKeyXROGPIWBQSUDCT-UHFFFAOYSA-N
MW404.68 g/mol
LogP9.18
Rot. Bonds12

About 4-[8-[1-(3,4-dimethylphenyl)ethenyl]-2-methylundecyl]-1,2-dimethylbenzene

4-[8-[1-(3,4-dimethylphenyl)ethenyl]-2-methylundecyl]-1,2-dimethylbenzene (PubChem CID 142193611) has the molecular formula C30H44 and a molecular weight of 404.68 g/mol. Its IUPAC name is 4-[8-[1-(3,4-dimethylphenyl)ethenyl]-2-methylundecyl]-1,2-dimethylbenzene.

Molecular Properties

Compound Name4-[8-[1-(3,4-dimethylphenyl)ethenyl]-2-methylundecyl]-1,2-dimethylbenzene
PubChem CID142193611
Molecular FormulaC30H44
Molecular Weight404.68 g/mol
Exact Mass404.34
IUPAC Name4-[8-[1-(3,4-dimethylphenyl)ethenyl]-2-methylundecyl]-1,2-dimethylbenzene
SMILESC=C(c1ccc(C)c(C)c1)C(CCC)CCCCCC(C)Cc1ccc(C)c(C)c1
InChIInChI=1S/C30H44/c1-8-12-29(27(7)30-18-16-24(4)26(6)21-30)14-11-9-10-13-22(2)19-28-17-15-23(3)25(5)20-28/h15-18,20-22,29H,7-14,19H2,1-6H3
InChIKeyXROGPIWBQSUDCT-UHFFFAOYSA-N
XLogP9.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.68
LogP ≤ 59.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1,2-dimethyl-4-[2-methyl-8-(1-phenylethenyl)undecyl]benzene
CID 142193578
1-fluoro-2-methyl-4-(2-methylpentyl)benzene
CID 143267587
1-[2-methyl-4-(3-methylheptyl)phenyl]ethenamine
CID 144835686
1-(3,4-dimethylphenyl)-N-ethyloctan-2-amine
CID 63420104
1-(3,4-dimethylphenyl)heptan-4-amine
CID 64503666
6-amino-2-[(3,4-dimethylphenyl)methyl]hexanoic acid
CID 104681350
hydrogen peroxide;2-methyldodecylbenzene
CID 159185106
1,2-dimethyl-4-(2-methylpropyl)benzene;methane
CID 143912284
4-(2-methyltridecyl)benzenesulfonic acid
CID 101088277
4-(2-ethylbutyl)-1,2-dimethylbenzene
CID 91377891
2-[(4Z)-3-methylidenehexa-1,4-dien-2-yl]-4-(2-methylundecyl)-1-propan-2-ylbenzene
CID 165127155
2-methylheptylbenzene;2-methyloctylbenzene
CID 174049605

Frequently Asked Questions

What is the IUPAC name of 4-[8-[1-(3,4-dimethylphenyl)ethenyl]-2-methylundecyl]-1,2-dimethylbenzene?
The IUPAC name of 4-[8-[1-(3,4-dimethylphenyl)ethenyl]-2-methylundecyl]-1,2-dimethylbenzene (CID 142193611) is 4-[8-[1-(3,4-dimethylphenyl)ethenyl]-2-methylundecyl]-1,2-dimethylbenzene.
What is the SMILES notation for 4-[8-[1-(3,4-dimethylphenyl)ethenyl]-2-methylundecyl]-1,2-dimethylbenzene?
The canonical SMILES for 4-[8-[1-(3,4-dimethylphenyl)ethenyl]-2-methylundecyl]-1,2-dimethylbenzene is C=C(c1ccc(C)c(C)c1)C(CCC)CCCCCC(C)Cc1ccc(C)c(C)c1.
What is the InChIKey of 4-[8-[1-(3,4-dimethylphenyl)ethenyl]-2-methylundecyl]-1,2-dimethylbenzene?
The InChIKey is XROGPIWBQSUDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44/c1-8-12-29(27(7)30-18-16-24(4)26(6)21-30)14-11-9-10-13-22(2)19-28-17-15-23(3)25(5)20-28/h15-18,20-22,29H,7-14,19H2,1-6H3.
What are the key properties of 4-[8-[1-(3,4-dimethylphenyl)ethenyl]-2-methylundecyl]-1,2-dimethylbenzene?
4-[8-[1-(3,4-dimethylphenyl)ethenyl]-2-methylundecyl]-1,2-dimethylbenzene has a molecular weight of 404.68 g/mol, XLogP of 9.18, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[1-(3,4-dimethylphenyl)ethenyl]-2-methylundecyl]-1,2-dimethylbenzene is sourced from PubChem (CID 142193611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).