1,4-dimethoxy-2-(2-octadecylicosyl)benzene

C46H86O2 — CID 19875610

IUPAC1,4-dimethoxy-2-(2-octadecylicosyl)benzene
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)Cc1cc(OC)ccc1OC
InChIInChI=1S/C46H86O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43(41-44-42-45(47-3)39-40-46(44)48-4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h39-40,42-43H,5-38,41H2,1-4H3
InChIKeyKZQBTZAOHCNLJC-UHFFFAOYSA-N
MW671.19 g/mol
LogP16.17
Rot. Bonds38

About 1,4-dimethoxy-2-(2-octadecylicosyl)benzene

1,4-dimethoxy-2-(2-octadecylicosyl)benzene (PubChem CID 19875610) has the molecular formula C46H86O2 and a molecular weight of 671.19 g/mol. Its IUPAC name is 1,4-dimethoxy-2-(2-octadecylicosyl)benzene.

Molecular Properties

Compound Name1,4-dimethoxy-2-(2-octadecylicosyl)benzene
PubChem CID19875610
Molecular FormulaC46H86O2
Molecular Weight671.19 g/mol
Exact Mass670.66
IUPAC Name1,4-dimethoxy-2-(2-octadecylicosyl)benzene
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)Cc1cc(OC)ccc1OC
InChIInChI=1S/C46H86O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43(41-44-42-45(47-3)39-40-46(44)48-4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h39-40,42-43H,5-38,41H2,1-4H3
InChIKeyKZQBTZAOHCNLJC-UHFFFAOYSA-N
XLogP16.17
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds38
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.19
LogP ≤ 516.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 93035260
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2-[(2,5-dimethoxyphenyl)methyl]butan-1-ol
CID 116930738
1-(2-methoxy-5-methylphenyl)undecan-2-amine
CID 115826519
2-[(2-methoxyphenyl)methyl]undecan-1-amine
CID 63497601
2-(2,2-diethoxyethyl)-1,4-dimethoxybenzene
CID 146004697
2-ethylhexyl 3-(2,5-dimethoxyphenyl)propanoate
CID 66702447
2,5-dimethoxy-N-octan-2-ylaniline
CID 43129776
1-(2-methoxy-5-methylphenyl)decan-2-ol
CID 115781450
1-(2,5-dimethoxyphenyl)-N-methyloctan-1-amine
CID 43481978
2-[(2,5-dimethoxyphenyl)methyl]pentanoic acid
CID 84752870
1-(5-chloro-2-methoxyphenyl)-N-methylnonan-2-amine
CID 115845070

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethoxy-2-(2-octadecylicosyl)benzene?
The IUPAC name of 1,4-dimethoxy-2-(2-octadecylicosyl)benzene (CID 19875610) is 1,4-dimethoxy-2-(2-octadecylicosyl)benzene.
What is the SMILES notation for 1,4-dimethoxy-2-(2-octadecylicosyl)benzene?
The canonical SMILES for 1,4-dimethoxy-2-(2-octadecylicosyl)benzene is CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)Cc1cc(OC)ccc1OC.
What is the InChIKey of 1,4-dimethoxy-2-(2-octadecylicosyl)benzene?
The InChIKey is KZQBTZAOHCNLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H86O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43(41-44-42-45(47-3)39-40-46(44)48-4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h39-40,42-43H,5-38,41H2,1-4H3.
What are the key properties of 1,4-dimethoxy-2-(2-octadecylicosyl)benzene?
1,4-dimethoxy-2-(2-octadecylicosyl)benzene has a molecular weight of 671.19 g/mol, XLogP of 16.17, 38 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethoxy-2-(2-octadecylicosyl)benzene is sourced from PubChem (CID 19875610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).