1-methyl-4-(4-octylphenoxy)benzene

C21H28O — CID 174658357

IUPAC1-methyl-4-(4-octylphenoxy)benzene
SMILESCCCCCCCCc1ccc(Oc2ccc(C)cc2)cc1
InChIInChI=1S/C21H28O/c1-3-4-5-6-7-8-9-19-12-16-21(17-13-19)22-20-14-10-18(2)11-15-20/h10-17H,3-9H2,1-2H3
InChIKeyUCPCITZJKDZUNF-UHFFFAOYSA-N
MW296.45 g/mol
LogP6.69
Rot. Bonds9

About 1-methyl-4-(4-octylphenoxy)benzene

1-methyl-4-(4-octylphenoxy)benzene (PubChem CID 174658357) has the molecular formula C21H28O and a molecular weight of 296.45 g/mol. Its IUPAC name is 1-methyl-4-(4-octylphenoxy)benzene.

Molecular Properties

Compound Name1-methyl-4-(4-octylphenoxy)benzene
PubChem CID174658357
Molecular FormulaC21H28O
Molecular Weight296.45 g/mol
Exact Mass296.21
IUPAC Name1-methyl-4-(4-octylphenoxy)benzene
SMILESCCCCCCCCc1ccc(Oc2ccc(C)cc2)cc1
InChIInChI=1S/C21H28O/c1-3-4-5-6-7-8-9-19-12-16-21(17-13-19)22-20-14-10-18(2)11-15-20/h10-17H,3-9H2,1-2H3
InChIKeyUCPCITZJKDZUNF-UHFFFAOYSA-N
XLogP6.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.45
LogP ≤ 56.69
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

1-methyl-4-(4-pentylphenoxy)benzene
CID 142415125
1-tetracosyl-4-(4-tetracosylphenoxy)benzene
CID 57157299
acetaldehyde;1-methyl-4-(4-pentylphenoxy)benzene
CID 142415124
decane;1-methyl-4-(4-methylphenoxy)benzene;octane
CID 90840251
1-methyl-4-octylbenzene
CID 11052746
1-nonyl-4-(4-nonylphenoxy)benzene;2-silylethylsilane
CID 173283482
CID 59959489
CID 59959489
4-(4-dodecylphenoxy)phenol
CID 134258509
1-octyl-4-[2-[4-[4-[2-(4-octylphenyl)ethenyl]phenoxy]phenyl]ethenyl]benzene
CID 72543276
1-methyl-4-[2-[4-(4-methylphenoxy)phenyl]ethyl]benzene
CID 126542735
1-hexyl-4-methylbenzene;toluene
CID 173071388
bis[4-(4-hexylphenoxy)phenyl]methanone
CID 139804555

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(4-octylphenoxy)benzene?
The IUPAC name of 1-methyl-4-(4-octylphenoxy)benzene (CID 174658357) is 1-methyl-4-(4-octylphenoxy)benzene.
What is the SMILES notation for 1-methyl-4-(4-octylphenoxy)benzene?
The canonical SMILES for 1-methyl-4-(4-octylphenoxy)benzene is CCCCCCCCc1ccc(Oc2ccc(C)cc2)cc1.
What is the InChIKey of 1-methyl-4-(4-octylphenoxy)benzene?
The InChIKey is UCPCITZJKDZUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O/c1-3-4-5-6-7-8-9-19-12-16-21(17-13-19)22-20-14-10-18(2)11-15-20/h10-17H,3-9H2,1-2H3.
What are the key properties of 1-methyl-4-(4-octylphenoxy)benzene?
1-methyl-4-(4-octylphenoxy)benzene has a molecular weight of 296.45 g/mol, XLogP of 6.69, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(4-octylphenoxy)benzene is sourced from PubChem (CID 174658357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).