1,4-bis(3,7-dimethyloctoxy)-2-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]benzene

C36H56O2 — CID 58908179

IUPAC1,4-bis(3,7-dimethyloctoxy)-2-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]benzene
SMILESCc1ccc(/C=C/c2cc(OCCC(C)CCCC(C)C)c(C)cc2OCCC(C)CCCC(C)C)cc1
InChIInChI=1S/C36H56O2/c1-27(2)11-9-13-29(5)21-23-37-35-26-34(20-19-33-17-15-31(7)16-18-33)36(25-32(35)8)38-24-22-30(6)14-10-12-28(3)4/h15-20,25-30H,9-14,21-24H2,1-8H3/b20-19+
InChIKeyXFIHVCVEYFISRL-FMQUCBEESA-N
MW520.84 g/mol
LogP10.94
Rot. Bonds18

About 1,4-bis(3,7-dimethyloctoxy)-2-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]benzene

1,4-bis(3,7-dimethyloctoxy)-2-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]benzene (PubChem CID 58908179) has the molecular formula C36H56O2 and a molecular weight of 520.84 g/mol. Its IUPAC name is 1,4-bis(3,7-dimethyloctoxy)-2-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]benzene.

Molecular Properties

Compound Name1,4-bis(3,7-dimethyloctoxy)-2-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]benzene
PubChem CID58908179
Molecular FormulaC36H56O2
Molecular Weight520.84 g/mol
Exact Mass520.43
IUPAC Name1,4-bis(3,7-dimethyloctoxy)-2-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]benzene
SMILESCc1ccc(/C=C/c2cc(OCCC(C)CCCC(C)C)c(C)cc2OCCC(C)CCCC(C)C)cc1
InChIInChI=1S/C36H56O2/c1-27(2)11-9-13-29(5)21-23-37-35-26-34(20-19-33-17-15-31(7)16-18-33)36(25-32(35)8)38-24-22-30(6)14-10-12-28(3)4/h15-20,25-30H,9-14,21-24H2,1-8H3/b20-19+
InChIKeyXFIHVCVEYFISRL-FMQUCBEESA-N
XLogP10.94
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.84
LogP ≤ 510.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-2-[4-[(E)-2-[2,5-bis[(3S)-3,7-dimethyloctoxy]-4-formylphenyl]ethenyl]-2,5-bis[(3S)-3,7-dimethyloctoxy]phenyl]ethenyl]-2,5-bis[(3S)-3,7-dimethyloctoxy]benzaldehyde
CID 102037476
1-(3,7-dimethyloctoxy)-4-methoxy-2,5-dimethylbenzene;dihydrochloride
CID 68520492
4-[(E)-2-[4-methyl-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)benzaldehyde
CID 59245474
N-[4-[2-[4-(3,3-dimethylhex-1-enyl)-5-(3,7-dimethyloctoxy)-2-methoxyphenyl]ethenyl]phenyl]-4-methyl-N-[4-(2-methylbutan-2-yl)phenyl]aniline
CID 89013873
1-bromo-4-[(E)-2-[4-[(E)-2-(4-bromo-2,5-dimethoxyphenyl)ethenyl]-5-(3,7-dimethyloctoxy)-2-methoxyphenyl]ethenyl]-5-methoxy-2-methylbenzene
CID 143125691
1,4-bis[2-(4-bromo-2,5-dimethoxyphenyl)ethenyl]-2-(3,7-dimethyloctoxy)-5-methoxybenzene
CID 90703058
1,5-bis[4-(3,7-dimethyloctoxy)phenyl]-2-methyl-6-[(E)-2-[4-[(E)-prop-1-enyl]phenyl]ethenyl]naphthalene
CID 59263993
2,3,6,7,10,11-hexakis[(3R)-3,7-dimethyloctoxy]triphenylene
CID 100942085
2,3,6,7,10,11-hexakis(3,7-dimethyloctoxy)triphenylene
CID 11320772
CID 89078623
CID 89078623
N-[4-[(E)-2-[2,5-dihexoxy-4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 101129124
1,4-dibromo-2,5-bis(3,7-dimethyloctoxy)benzene
CID 22174235

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(3,7-dimethyloctoxy)-2-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]benzene?
The IUPAC name of 1,4-bis(3,7-dimethyloctoxy)-2-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]benzene (CID 58908179) is 1,4-bis(3,7-dimethyloctoxy)-2-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]benzene.
What is the SMILES notation for 1,4-bis(3,7-dimethyloctoxy)-2-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]benzene?
The canonical SMILES for 1,4-bis(3,7-dimethyloctoxy)-2-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]benzene is Cc1ccc(/C=C/c2cc(OCCC(C)CCCC(C)C)c(C)cc2OCCC(C)CCCC(C)C)cc1.
What is the InChIKey of 1,4-bis(3,7-dimethyloctoxy)-2-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]benzene?
The InChIKey is XFIHVCVEYFISRL-FMQUCBEESA-N. The full InChI is InChI=1S/C36H56O2/c1-27(2)11-9-13-29(5)21-23-37-35-26-34(20-19-33-17-15-31(7)16-18-33)36(25-32(35)8)38-24-22-30(6)14-10-12-28(3)4/h15-20,25-30H,9-14,21-24H2,1-8H3/b20-19+.
What are the key properties of 1,4-bis(3,7-dimethyloctoxy)-2-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]benzene?
1,4-bis(3,7-dimethyloctoxy)-2-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]benzene has a molecular weight of 520.84 g/mol, XLogP of 10.94, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(3,7-dimethyloctoxy)-2-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]benzene is sourced from PubChem (CID 58908179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).