1-(5-decoxy-3-methylpentoxy)-4-[4-(5-decoxypentoxy)phenyl]benzene

C43H72O4 — CID 162476664

IUPAC1-(5-decoxy-3-methylpentoxy)-4-[4-(5-decoxypentoxy)phenyl]benzene
SMILESCCCCCCCCCCOCCCCCOc1ccc(-c2ccc(OCCC(C)CCOCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C43H72O4/c1-4-6-8-10-12-14-16-19-33-44-34-21-18-22-36-46-42-27-23-40(24-28-42)41-25-29-43(30-26-41)47-38-32-39(3)31-37-45-35-20-17-15-13-11-9-7-5-2/h23-30,39H,4-22,31-38H2,1-3H3
InChIKeyDRRMVWURBYEQIR-UHFFFAOYSA-N
MW653.05 g/mol
LogP13.01
Rot. Bonds33

About 1-(5-decoxy-3-methylpentoxy)-4-[4-(5-decoxypentoxy)phenyl]benzene

1-(5-decoxy-3-methylpentoxy)-4-[4-(5-decoxypentoxy)phenyl]benzene (PubChem CID 162476664) has the molecular formula C43H72O4 and a molecular weight of 653.05 g/mol. Its IUPAC name is 1-(5-decoxy-3-methylpentoxy)-4-[4-(5-decoxypentoxy)phenyl]benzene.

Molecular Properties

Compound Name1-(5-decoxy-3-methylpentoxy)-4-[4-(5-decoxypentoxy)phenyl]benzene
PubChem CID162476664
Molecular FormulaC43H72O4
Molecular Weight653.05 g/mol
Exact Mass652.54
IUPAC Name1-(5-decoxy-3-methylpentoxy)-4-[4-(5-decoxypentoxy)phenyl]benzene
SMILESCCCCCCCCCCOCCCCCOc1ccc(-c2ccc(OCCC(C)CCOCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C43H72O4/c1-4-6-8-10-12-14-16-19-33-44-34-21-18-22-36-46-42-27-23-40(24-28-42)41-25-29-43(30-26-41)47-38-32-39(3)31-37-45-35-20-17-15-13-11-9-7-5-2/h23-30,39H,4-22,31-38H2,1-3H3
InChIKeyDRRMVWURBYEQIR-UHFFFAOYSA-N
XLogP13.01
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.05
LogP ≤ 513.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-decoxy-4-[4-(5-decoxy-3-methylpentoxy)phenyl]benzene
CID 162476675
1-(5-decoxy-3-methylpentan-2-yl)oxy-4-[4-(5-decoxy-3-methylpentoxy)phenyl]benzene
CID 166038757
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
1-decoxy-4-[4-(6-methyloctoxy)phenyl]benzene
CID 67920503
1-[(6S)-6-methyldecoxy]-4-phenylbenzene
CID 54076059
1-[(2R)-1-butoxypropan-2-yl]oxy-4-(4-octoxyphenyl)benzene
CID 14418859
4-[4-(4-methyldodecoxy)phenyl]phenol
CID 70404459
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
(2R)-2-methyl-3-[4-(4-octoxyphenyl)phenoxy]propan-1-ol
CID 54305802
2-[4-(6-methyloctoxy)phenyl]-5-(3-pentoxypropoxy)pyrimidine
CID 23180675

Frequently Asked Questions

What is the IUPAC name of 1-(5-decoxy-3-methylpentoxy)-4-[4-(5-decoxypentoxy)phenyl]benzene?
The IUPAC name of 1-(5-decoxy-3-methylpentoxy)-4-[4-(5-decoxypentoxy)phenyl]benzene (CID 162476664) is 1-(5-decoxy-3-methylpentoxy)-4-[4-(5-decoxypentoxy)phenyl]benzene.
What is the SMILES notation for 1-(5-decoxy-3-methylpentoxy)-4-[4-(5-decoxypentoxy)phenyl]benzene?
The canonical SMILES for 1-(5-decoxy-3-methylpentoxy)-4-[4-(5-decoxypentoxy)phenyl]benzene is CCCCCCCCCCOCCCCCOc1ccc(-c2ccc(OCCC(C)CCOCCCCCCCCCC)cc2)cc1.
What is the InChIKey of 1-(5-decoxy-3-methylpentoxy)-4-[4-(5-decoxypentoxy)phenyl]benzene?
The InChIKey is DRRMVWURBYEQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H72O4/c1-4-6-8-10-12-14-16-19-33-44-34-21-18-22-36-46-42-27-23-40(24-28-42)41-25-29-43(30-26-41)47-38-32-39(3)31-37-45-35-20-17-15-13-11-9-7-5-2/h23-30,39H,4-22,31-38H2,1-3H3.
What are the key properties of 1-(5-decoxy-3-methylpentoxy)-4-[4-(5-decoxypentoxy)phenyl]benzene?
1-(5-decoxy-3-methylpentoxy)-4-[4-(5-decoxypentoxy)phenyl]benzene has a molecular weight of 653.05 g/mol, XLogP of 13.01, 33 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-decoxy-3-methylpentoxy)-4-[4-(5-decoxypentoxy)phenyl]benzene is sourced from PubChem (CID 162476664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).