1-(5-decoxy-3-methylpentan-2-yl)oxy-4-[4-(5-decoxy-3-methylpentoxy)phenyl]benzene

C44H74O4 — CID 166038757

IUPAC1-(5-decoxy-3-methylpentan-2-yl)oxy-4-[4-(5-decoxy-3-methylpentoxy)phenyl]benzene
SMILESCCCCCCCCCCOCCC(C)CCOc1ccc(-c2ccc(OC(C)C(C)CCOCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C44H74O4/c1-6-8-10-12-14-16-18-20-33-45-35-30-38(3)31-37-47-43-26-22-41(23-27-43)42-24-28-44(29-25-42)48-40(5)39(4)32-36-46-34-21-19-17-15-13-11-9-7-2/h22-29,38-40H,6-21,30-37H2,1-5H3
InChIKeyFYZDZPVKKIPHMX-UHFFFAOYSA-N
MW667.07 g/mol
LogP13.26
Rot. Bonds32

About 1-(5-decoxy-3-methylpentan-2-yl)oxy-4-[4-(5-decoxy-3-methylpentoxy)phenyl]benzene

1-(5-decoxy-3-methylpentan-2-yl)oxy-4-[4-(5-decoxy-3-methylpentoxy)phenyl]benzene (PubChem CID 166038757) has the molecular formula C44H74O4 and a molecular weight of 667.07 g/mol. Its IUPAC name is 1-(5-decoxy-3-methylpentan-2-yl)oxy-4-[4-(5-decoxy-3-methylpentoxy)phenyl]benzene.

Molecular Properties

Compound Name1-(5-decoxy-3-methylpentan-2-yl)oxy-4-[4-(5-decoxy-3-methylpentoxy)phenyl]benzene
PubChem CID166038757
Molecular FormulaC44H74O4
Molecular Weight667.07 g/mol
Exact Mass666.56
IUPAC Name1-(5-decoxy-3-methylpentan-2-yl)oxy-4-[4-(5-decoxy-3-methylpentoxy)phenyl]benzene
SMILESCCCCCCCCCCOCCC(C)CCOc1ccc(-c2ccc(OC(C)C(C)CCOCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C44H74O4/c1-6-8-10-12-14-16-18-20-33-45-35-30-38(3)31-37-47-43-26-22-41(23-27-43)42-24-28-44(29-25-42)48-40(5)39(4)32-36-46-34-21-19-17-15-13-11-9-7-2/h22-29,38-40H,6-21,30-37H2,1-5H3
InChIKeyFYZDZPVKKIPHMX-UHFFFAOYSA-N
XLogP13.26
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.07
LogP ≤ 513.26
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-methylpentoxy)-4-[4-(5-decoxypentoxy)phenyl]benzene
CID 162476664
1-[(2R)-1-butoxypropan-2-yl]oxy-4-(4-octoxyphenyl)benzene
CID 14418859
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-decoxy-4-[4-(6-methyloctoxy)phenyl]benzene
CID 67920503
1-[(6S)-6-methyldecoxy]-4-phenylbenzene
CID 54076059
2-[4-(4-octoxyphenyl)phenoxy]propanoic acid
CID 71341870
4-[4-(4-methyldodecoxy)phenyl]phenol
CID 70404459
(4-octoxyphenyl) 4-[4-[(2R,3S)-4-methoxy-3-methylbutan-2-yl]oxyphenyl]benzoate
CID 15065665
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659

Frequently Asked Questions

What is the IUPAC name of 1-(5-decoxy-3-methylpentan-2-yl)oxy-4-[4-(5-decoxy-3-methylpentoxy)phenyl]benzene?
The IUPAC name of 1-(5-decoxy-3-methylpentan-2-yl)oxy-4-[4-(5-decoxy-3-methylpentoxy)phenyl]benzene (CID 166038757) is 1-(5-decoxy-3-methylpentan-2-yl)oxy-4-[4-(5-decoxy-3-methylpentoxy)phenyl]benzene.
What is the SMILES notation for 1-(5-decoxy-3-methylpentan-2-yl)oxy-4-[4-(5-decoxy-3-methylpentoxy)phenyl]benzene?
The canonical SMILES for 1-(5-decoxy-3-methylpentan-2-yl)oxy-4-[4-(5-decoxy-3-methylpentoxy)phenyl]benzene is CCCCCCCCCCOCCC(C)CCOc1ccc(-c2ccc(OC(C)C(C)CCOCCCCCCCCCC)cc2)cc1.
What is the InChIKey of 1-(5-decoxy-3-methylpentan-2-yl)oxy-4-[4-(5-decoxy-3-methylpentoxy)phenyl]benzene?
The InChIKey is FYZDZPVKKIPHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H74O4/c1-6-8-10-12-14-16-18-20-33-45-35-30-38(3)31-37-47-43-26-22-41(23-27-43)42-24-28-44(29-25-42)48-40(5)39(4)32-36-46-34-21-19-17-15-13-11-9-7-2/h22-29,38-40H,6-21,30-37H2,1-5H3.
What are the key properties of 1-(5-decoxy-3-methylpentan-2-yl)oxy-4-[4-(5-decoxy-3-methylpentoxy)phenyl]benzene?
1-(5-decoxy-3-methylpentan-2-yl)oxy-4-[4-(5-decoxy-3-methylpentoxy)phenyl]benzene has a molecular weight of 667.07 g/mol, XLogP of 13.26, 32 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-decoxy-3-methylpentan-2-yl)oxy-4-[4-(5-decoxy-3-methylpentoxy)phenyl]benzene is sourced from PubChem (CID 166038757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).