1,2-dimethyl-4-[2-methyl-8-(1-phenylethenyl)undecyl]benzene

C28H40 — CID 142193578

IUPAC1,2-dimethyl-4-[2-methyl-8-(1-phenylethenyl)undecyl]benzene
SMILESC=C(c1ccccc1)C(CCC)CCCCCC(C)Cc1ccc(C)c(C)c1
InChIInChI=1S/C28H40/c1-6-13-27(25(5)28-16-11-8-12-17-28)15-10-7-9-14-22(2)20-26-19-18-23(3)24(4)21-26/h8,11-12,16-19,21-22,27H,5-7,9-10,13-15,20H2,1-4H3
InChIKeyCKQRSGHWULAVPE-UHFFFAOYSA-N
MW376.63 g/mol
LogP8.56
Rot. Bonds12

About 1,2-dimethyl-4-[2-methyl-8-(1-phenylethenyl)undecyl]benzene

1,2-dimethyl-4-[2-methyl-8-(1-phenylethenyl)undecyl]benzene (PubChem CID 142193578) has the molecular formula C28H40 and a molecular weight of 376.63 g/mol. Its IUPAC name is 1,2-dimethyl-4-[2-methyl-8-(1-phenylethenyl)undecyl]benzene.

Molecular Properties

Compound Name1,2-dimethyl-4-[2-methyl-8-(1-phenylethenyl)undecyl]benzene
PubChem CID142193578
Molecular FormulaC28H40
Molecular Weight376.63 g/mol
Exact Mass376.31
IUPAC Name1,2-dimethyl-4-[2-methyl-8-(1-phenylethenyl)undecyl]benzene
SMILESC=C(c1ccccc1)C(CCC)CCCCCC(C)Cc1ccc(C)c(C)c1
InChIInChI=1S/C28H40/c1-6-13-27(25(5)28-16-11-8-12-17-28)15-10-7-9-14-22(2)20-26-19-18-23(3)24(4)21-26/h8,11-12,16-19,21-22,27H,5-7,9-10,13-15,20H2,1-4H3
InChIKeyCKQRSGHWULAVPE-UHFFFAOYSA-N
XLogP8.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.63
LogP ≤ 58.56
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

4-[8-[1-(3,4-dimethylphenyl)ethenyl]-2-methylundecyl]-1,2-dimethylbenzene
CID 142193611
N-ethenyl-3-(1-phenylethenyl)hexan-1-amine
CID 129044009
hydrogen peroxide;2-methyldodecylbenzene
CID 159185106
2-methylheptylbenzene;2-methyloctylbenzene
CID 174049605
ethane;2-methylheptylbenzene
CID 142204161
1-fluoro-2-methyl-4-(2-methylpentyl)benzene
CID 143267587
6-amino-2-[(3,4-dimethylphenyl)methyl]hexanoic acid
CID 104681350
2,6,6-trimethylnonadecylbenzene
CID 57171875
ethyl 2-(benzhydrylideneamino)-3-(3,4-dimethylphenyl)propanoate
CID 22507372
1-(3,4-dimethylphenyl)-N-ethyloctan-2-amine
CID 63420104
1-(3,4-dimethylphenyl)heptan-4-amine
CID 64503666
(2R)-2-[(3,4-dimethylphenyl)methyl]butanoic acid
CID 94240674

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-4-[2-methyl-8-(1-phenylethenyl)undecyl]benzene?
The IUPAC name of 1,2-dimethyl-4-[2-methyl-8-(1-phenylethenyl)undecyl]benzene (CID 142193578) is 1,2-dimethyl-4-[2-methyl-8-(1-phenylethenyl)undecyl]benzene.
What is the SMILES notation for 1,2-dimethyl-4-[2-methyl-8-(1-phenylethenyl)undecyl]benzene?
The canonical SMILES for 1,2-dimethyl-4-[2-methyl-8-(1-phenylethenyl)undecyl]benzene is C=C(c1ccccc1)C(CCC)CCCCCC(C)Cc1ccc(C)c(C)c1.
What is the InChIKey of 1,2-dimethyl-4-[2-methyl-8-(1-phenylethenyl)undecyl]benzene?
The InChIKey is CKQRSGHWULAVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40/c1-6-13-27(25(5)28-16-11-8-12-17-28)15-10-7-9-14-22(2)20-26-19-18-23(3)24(4)21-26/h8,11-12,16-19,21-22,27H,5-7,9-10,13-15,20H2,1-4H3.
What are the key properties of 1,2-dimethyl-4-[2-methyl-8-(1-phenylethenyl)undecyl]benzene?
1,2-dimethyl-4-[2-methyl-8-(1-phenylethenyl)undecyl]benzene has a molecular weight of 376.63 g/mol, XLogP of 8.56, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-4-[2-methyl-8-(1-phenylethenyl)undecyl]benzene is sourced from PubChem (CID 142193578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).