4-[(4-hexylphenyl)methoxy]-1,2-dimethylbenzene

C21H28O — CID 59265322

IUPAC4-[(4-hexylphenyl)methoxy]-1,2-dimethylbenzene
SMILESCCCCCCc1ccc(COc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C21H28O/c1-4-5-6-7-8-19-10-12-20(13-11-19)16-22-21-14-9-17(2)18(3)15-21/h9-15H,4-8,16H2,1-3H3
InChIKeyQQSJQUKONQUXIY-UHFFFAOYSA-N
MW296.45 g/mol
LogP6.01
Rot. Bonds8

About 4-[(4-hexylphenyl)methoxy]-1,2-dimethylbenzene

4-[(4-hexylphenyl)methoxy]-1,2-dimethylbenzene (PubChem CID 59265322) has the molecular formula C21H28O and a molecular weight of 296.45 g/mol. Its IUPAC name is 4-[(4-hexylphenyl)methoxy]-1,2-dimethylbenzene.

Molecular Properties

Compound Name4-[(4-hexylphenyl)methoxy]-1,2-dimethylbenzene
PubChem CID59265322
Molecular FormulaC21H28O
Molecular Weight296.45 g/mol
Exact Mass296.21
IUPAC Name4-[(4-hexylphenyl)methoxy]-1,2-dimethylbenzene
SMILESCCCCCCc1ccc(COc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C21H28O/c1-4-5-6-7-8-19-10-12-20(13-11-19)16-22-21-14-9-17(2)18(3)15-21/h9-15H,4-8,16H2,1-3H3
InChIKeyQQSJQUKONQUXIY-UHFFFAOYSA-N
XLogP6.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.45
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(3,4-dimethylphenoxy)methyl]phenyl]ethanamine
CID 105350576
1-ethyl-4-[(4-pentylphenyl)methoxy]benzene
CID 142992218
1,2-dimethyl-4-octylbenzene
CID 14044616
CID 59959489
CID 59959489
1-hexoxy-4-pentylbenzene
CID 54277450
pentafluoro-[4-[(4-pentylphenyl)methoxy]phenyl]-λ6-sulfane
CID 54227321
1-decyl-4-[(4-decylphenyl)methoxymethyl]benzene
CID 154488983
1-tetracosyl-4-(4-tetracosylphenoxy)benzene
CID 57157299
1-fluoro-3-[(4-hexylphenoxy)methyl]benzene
CID 123640981
5-hexyl-2-[4-[(4-pentylphenyl)methoxy]phenyl]pyrimidine
CID 14047581
4-[2-(2-hexoxyethoxy)ethoxy]-1,2-dimethylbenzene
CID 129113813
2-(4-heptylphenyl)-5-[(4-hexylphenyl)methoxy]pyrimidine
CID 19992759

Frequently Asked Questions

What is the IUPAC name of 4-[(4-hexylphenyl)methoxy]-1,2-dimethylbenzene?
The IUPAC name of 4-[(4-hexylphenyl)methoxy]-1,2-dimethylbenzene (CID 59265322) is 4-[(4-hexylphenyl)methoxy]-1,2-dimethylbenzene.
What is the SMILES notation for 4-[(4-hexylphenyl)methoxy]-1,2-dimethylbenzene?
The canonical SMILES for 4-[(4-hexylphenyl)methoxy]-1,2-dimethylbenzene is CCCCCCc1ccc(COc2ccc(C)c(C)c2)cc1.
What is the InChIKey of 4-[(4-hexylphenyl)methoxy]-1,2-dimethylbenzene?
The InChIKey is QQSJQUKONQUXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O/c1-4-5-6-7-8-19-10-12-20(13-11-19)16-22-21-14-9-17(2)18(3)15-21/h9-15H,4-8,16H2,1-3H3.
What are the key properties of 4-[(4-hexylphenyl)methoxy]-1,2-dimethylbenzene?
4-[(4-hexylphenyl)methoxy]-1,2-dimethylbenzene has a molecular weight of 296.45 g/mol, XLogP of 6.01, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hexylphenyl)methoxy]-1,2-dimethylbenzene is sourced from PubChem (CID 59265322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).