1-decoxy-4-[4-(6-methyloctoxy)phenyl]benzene

C31H48O2 — CID 67920503

IUPAC1-decoxy-4-[4-(6-methyloctoxy)phenyl]benzene
SMILESCCCCCCCCCCOc1ccc(-c2ccc(OCCCCCC(C)CC)cc2)cc1
InChIInChI=1S/C31H48O2/c1-4-6-7-8-9-10-11-14-25-32-30-21-17-28(18-22-30)29-19-23-31(24-20-29)33-26-15-12-13-16-27(3)5-2/h17-24,27H,4-16,25-26H2,1-3H3
InChIKeyKPSOXTCREIUGDT-UHFFFAOYSA-N
MW452.72 g/mol
LogP9.86
Rot. Bonds19

About 1-decoxy-4-[4-(6-methyloctoxy)phenyl]benzene

1-decoxy-4-[4-(6-methyloctoxy)phenyl]benzene (PubChem CID 67920503) has the molecular formula C31H48O2 and a molecular weight of 452.72 g/mol. Its IUPAC name is 1-decoxy-4-[4-(6-methyloctoxy)phenyl]benzene.

Molecular Properties

Compound Name1-decoxy-4-[4-(6-methyloctoxy)phenyl]benzene
PubChem CID67920503
Molecular FormulaC31H48O2
Molecular Weight452.72 g/mol
Exact Mass452.37
IUPAC Name1-decoxy-4-[4-(6-methyloctoxy)phenyl]benzene
SMILESCCCCCCCCCCOc1ccc(-c2ccc(OCCCCCC(C)CC)cc2)cc1
InChIInChI=1S/C31H48O2/c1-4-6-7-8-9-10-11-14-25-32-30-21-17-28(18-22-30)29-19-23-31(24-20-29)33-26-15-12-13-16-27(3)5-2/h17-24,27H,4-16,25-26H2,1-3H3
InChIKeyKPSOXTCREIUGDT-UHFFFAOYSA-N
XLogP9.86
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.72
LogP ≤ 59.86
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

5-(8-methyldecoxy)-2-(4-octoxyphenyl)pyrimidine
CID 14496398
5-(6-methyloctoxy)-2-(4-octoxyphenyl)pyrimidine
CID 19869285
1-[(6S)-6-methyldecoxy]-4-phenylbenzene
CID 54076059
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
5-dodecyl-2-[4-[(6S)-6-methyloctoxy]phenyl]pyrimidine
CID 18611632
2-[4-[(6S)-6-methyloctoxy]phenyl]-5-tetradecylpyrimidine
CID 18611661
4-[4-(4-methyldodecoxy)phenyl]phenol
CID 70404459
2-[4-(6-methyloctoxy)phenyl]-5-(3-pentoxypropoxy)pyrimidine
CID 23180675
2-[4-(5-methylheptoxy)phenyl]-5-octylpyridine
CID 14401540
1-[4-[4-(6-methyloctoxy)phenyl]phenyl]ethanone
CID 150349421
10-methyldodecoxybenzene
CID 143389992

Frequently Asked Questions

What is the IUPAC name of 1-decoxy-4-[4-(6-methyloctoxy)phenyl]benzene?
The IUPAC name of 1-decoxy-4-[4-(6-methyloctoxy)phenyl]benzene (CID 67920503) is 1-decoxy-4-[4-(6-methyloctoxy)phenyl]benzene.
What is the SMILES notation for 1-decoxy-4-[4-(6-methyloctoxy)phenyl]benzene?
The canonical SMILES for 1-decoxy-4-[4-(6-methyloctoxy)phenyl]benzene is CCCCCCCCCCOc1ccc(-c2ccc(OCCCCCC(C)CC)cc2)cc1.
What is the InChIKey of 1-decoxy-4-[4-(6-methyloctoxy)phenyl]benzene?
The InChIKey is KPSOXTCREIUGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48O2/c1-4-6-7-8-9-10-11-14-25-32-30-21-17-28(18-22-30)29-19-23-31(24-20-29)33-26-15-12-13-16-27(3)5-2/h17-24,27H,4-16,25-26H2,1-3H3.
What are the key properties of 1-decoxy-4-[4-(6-methyloctoxy)phenyl]benzene?
1-decoxy-4-[4-(6-methyloctoxy)phenyl]benzene has a molecular weight of 452.72 g/mol, XLogP of 9.86, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decoxy-4-[4-(6-methyloctoxy)phenyl]benzene is sourced from PubChem (CID 67920503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).