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

C38H62O3 — CID 162476675

IUPAC1-decoxy-4-[4-(5-decoxy-3-methylpentoxy)phenyl]benzene
SMILESCCCCCCCCCCOCCC(C)CCOc1ccc(-c2ccc(OCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C38H62O3/c1-4-6-8-10-12-14-16-18-30-39-32-28-34(3)29-33-41-38-26-22-36(23-27-38)35-20-24-37(25-21-35)40-31-19-17-15-13-11-9-7-5-2/h20-27,34H,4-19,28-33H2,1-3H3
InChIKeyWBSKZMQXQSLAKP-UHFFFAOYSA-N
MW566.91 g/mol
LogP11.83
Rot. Bonds27

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

1-decoxy-4-[4-(5-decoxy-3-methylpentoxy)phenyl]benzene (PubChem CID 162476675) has the molecular formula C38H62O3 and a molecular weight of 566.91 g/mol. Its IUPAC name is 1-decoxy-4-[4-(5-decoxy-3-methylpentoxy)phenyl]benzene.

Molecular Properties

Compound Name1-decoxy-4-[4-(5-decoxy-3-methylpentoxy)phenyl]benzene
PubChem CID162476675
Molecular FormulaC38H62O3
Molecular Weight566.91 g/mol
Exact Mass566.47
IUPAC Name1-decoxy-4-[4-(5-decoxy-3-methylpentoxy)phenyl]benzene
SMILESCCCCCCCCCCOCCC(C)CCOc1ccc(-c2ccc(OCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C38H62O3/c1-4-6-8-10-12-14-16-18-30-39-32-28-34(3)29-33-41-38-26-22-36(23-27-38)35-20-24-37(25-21-35)40-31-19-17-15-13-11-9-7-5-2/h20-27,34H,4-19,28-33H2,1-3H3
InChIKeyWBSKZMQXQSLAKP-UHFFFAOYSA-N
XLogP11.83
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.91
LogP ≤ 511.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-decoxy-3-methylpentoxy)-4-[4-(5-decoxypentoxy)phenyl]benzene
CID 162476664
1-(5-decoxy-3-methylpentan-2-yl)oxy-4-[4-(5-decoxy-3-methylpentoxy)phenyl]benzene
CID 166038757
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
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-decoxy-4-[4-(5-decoxy-3-methylpentoxy)phenyl]benzene?
The IUPAC name of 1-decoxy-4-[4-(5-decoxy-3-methylpentoxy)phenyl]benzene (CID 162476675) is 1-decoxy-4-[4-(5-decoxy-3-methylpentoxy)phenyl]benzene.
What is the SMILES notation for 1-decoxy-4-[4-(5-decoxy-3-methylpentoxy)phenyl]benzene?
The canonical SMILES for 1-decoxy-4-[4-(5-decoxy-3-methylpentoxy)phenyl]benzene is CCCCCCCCCCOCCC(C)CCOc1ccc(-c2ccc(OCCCCCCCCCC)cc2)cc1.
What is the InChIKey of 1-decoxy-4-[4-(5-decoxy-3-methylpentoxy)phenyl]benzene?
The InChIKey is WBSKZMQXQSLAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H62O3/c1-4-6-8-10-12-14-16-18-30-39-32-28-34(3)29-33-41-38-26-22-36(23-27-38)35-20-24-37(25-21-35)40-31-19-17-15-13-11-9-7-5-2/h20-27,34H,4-19,28-33H2,1-3H3.
What are the key properties of 1-decoxy-4-[4-(5-decoxy-3-methylpentoxy)phenyl]benzene?
1-decoxy-4-[4-(5-decoxy-3-methylpentoxy)phenyl]benzene has a molecular weight of 566.91 g/mol, XLogP of 11.83, 27 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decoxy-4-[4-(5-decoxy-3-methylpentoxy)phenyl]benzene is sourced from PubChem (CID 162476675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).