4-(5,6-dibutylhexadecan-5-yl)phenol

C30H54O — CID 174616529

IUPAC4-(5,6-dibutylhexadecan-5-yl)phenol
SMILESCCCCCCCCCCC(CCCC)C(CCCC)(CCCC)c1ccc(O)cc1
InChIInChI=1S/C30H54O/c1-5-9-13-14-15-16-17-18-20-27(19-10-6-2)30(25-11-7-3,26-12-8-4)28-21-23-29(31)24-22-28/h21-24,27,31H,5-20,25-26H2,1-4H3
InChIKeyTYFNBZRJTGBYAV-UHFFFAOYSA-N
MW430.76 g/mol
LogP10.35
Rot. Bonds20

About 4-(5,6-dibutylhexadecan-5-yl)phenol

4-(5,6-dibutylhexadecan-5-yl)phenol (PubChem CID 174616529) has the molecular formula C30H54O and a molecular weight of 430.76 g/mol. Its IUPAC name is 4-(5,6-dibutylhexadecan-5-yl)phenol.

Molecular Properties

Compound Name4-(5,6-dibutylhexadecan-5-yl)phenol
PubChem CID174616529
Molecular FormulaC30H54O
Molecular Weight430.76 g/mol
Exact Mass430.42
IUPAC Name4-(5,6-dibutylhexadecan-5-yl)phenol
SMILESCCCCCCCCCCC(CCCC)C(CCCC)(CCCC)c1ccc(O)cc1
InChIInChI=1S/C30H54O/c1-5-9-13-14-15-16-17-18-20-27(19-10-6-2)30(25-11-7-3,26-12-8-4)28-21-23-29(31)24-22-28/h21-24,27,31H,5-20,25-26H2,1-4H3
InChIKeyTYFNBZRJTGBYAV-UHFFFAOYSA-N
XLogP10.35
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.76
LogP ≤ 510.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[1-hydroxy-1-(4-hydroxyphenyl)hexyl]phenol
CID 176549598
4-[3-(4-hydroxyphenyl)octadecan-3-yl]phenol
CID 139639448
4-[3-(4-hydroxyphenyl)-2-methylheptan-3-yl]phenol
CID 118338638
4-[1,1,1-tris(4-hydroxyphenyl)heptan-2-yl]phenol
CID 19027394
4-(2-hydroxyheptan-2-yl)phenol
CID 83075318
4-(1-hydroxytridecyl)phenol
CID 57120972
4-hexadecan-7-ylphenol
CID 71320883
4-(2-butyltetradecyl)phenol
CID 70630098
5,6-dibutyldodecan-5-ol
CID 91807952
4-[1-chloro-1-(4-hydroxyphenyl)hexyl]phenol
CID 142671500
4-[1-(4-hydroxyphenyl)-1,1-diphenyldecan-2-yl]phenol
CID 150432163
4-undecan-6-ylphenol
CID 66867197

Frequently Asked Questions

What is the IUPAC name of 4-(5,6-dibutylhexadecan-5-yl)phenol?
The IUPAC name of 4-(5,6-dibutylhexadecan-5-yl)phenol (CID 174616529) is 4-(5,6-dibutylhexadecan-5-yl)phenol.
What is the SMILES notation for 4-(5,6-dibutylhexadecan-5-yl)phenol?
The canonical SMILES for 4-(5,6-dibutylhexadecan-5-yl)phenol is CCCCCCCCCCC(CCCC)C(CCCC)(CCCC)c1ccc(O)cc1.
What is the InChIKey of 4-(5,6-dibutylhexadecan-5-yl)phenol?
The InChIKey is TYFNBZRJTGBYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54O/c1-5-9-13-14-15-16-17-18-20-27(19-10-6-2)30(25-11-7-3,26-12-8-4)28-21-23-29(31)24-22-28/h21-24,27,31H,5-20,25-26H2,1-4H3.
What are the key properties of 4-(5,6-dibutylhexadecan-5-yl)phenol?
4-(5,6-dibutylhexadecan-5-yl)phenol has a molecular weight of 430.76 g/mol, XLogP of 10.35, 20 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6-dibutylhexadecan-5-yl)phenol is sourced from PubChem (CID 174616529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).