2-(3-butyl-4-hydroxyphenyl)-1-phenyltetradecan-1-one

C30H44O2 — CID 151181486

IUPAC2-(3-butyl-4-hydroxyphenyl)-1-phenyltetradecan-1-one
SMILESCCCCCCCCCCCCC(C(=O)c1ccccc1)c1ccc(O)c(CCCC)c1
InChIInChI=1S/C30H44O2/c1-3-5-7-8-9-10-11-12-13-17-21-28(30(32)25-19-15-14-16-20-25)26-22-23-29(31)27(24-26)18-6-4-2/h14-16,19-20,22-24,28,31H,3-13,17-18,21H2,1-2H3
InChIKeyNEJPQIIYORPSSH-UHFFFAOYSA-N
MW436.68 g/mol
LogP9.01
Rot. Bonds17

About 2-(3-butyl-4-hydroxyphenyl)-1-phenyltetradecan-1-one

2-(3-butyl-4-hydroxyphenyl)-1-phenyltetradecan-1-one (PubChem CID 151181486) has the molecular formula C30H44O2 and a molecular weight of 436.68 g/mol. Its IUPAC name is 2-(3-butyl-4-hydroxyphenyl)-1-phenyltetradecan-1-one.

Molecular Properties

Compound Name2-(3-butyl-4-hydroxyphenyl)-1-phenyltetradecan-1-one
PubChem CID151181486
Molecular FormulaC30H44O2
Molecular Weight436.68 g/mol
Exact Mass436.33
IUPAC Name2-(3-butyl-4-hydroxyphenyl)-1-phenyltetradecan-1-one
SMILESCCCCCCCCCCCCC(C(=O)c1ccccc1)c1ccc(O)c(CCCC)c1
InChIInChI=1S/C30H44O2/c1-3-5-7-8-9-10-11-12-13-17-21-28(30(32)25-19-15-14-16-20-25)26-22-23-29(31)27(24-26)18-6-4-2/h14-16,19-20,22-24,28,31H,3-13,17-18,21H2,1-2H3
InChIKeyNEJPQIIYORPSSH-UHFFFAOYSA-N
XLogP9.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.68
LogP ≤ 59.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(4-hydroxy-3-nonylphenyl)nonyl]-2-nonylphenol
CID 135345643
4-[1-(4-hydroxy-3-propylphenyl)tetradecyl]-2-propylphenol
CID 172551030
1,2-bis(3-aminophenyl)hexadecan-1-one
CID 154699268
2-hydroxy-1-phenyltetradecan-1-one
CID 54171009
carbonic acid;bis(2-nonylphenol)
CID 69221300
2-pentyl-1-phenylheptan-1-one
CID 67882345
1-phenyl-2-sulfanyldecan-1-one
CID 86186359
2-(4-methylphenyl)-1-phenylpentan-1-one
CID 134967757
2-benzoyldodecanamide
CID 87280750
10-hydroxy-2-phenyloctadecanoic acid
CID 67642354
2-phenyloctadecanoate
CID 22742145
2-phenyloctadecanoyl chloride
CID 154195260

Frequently Asked Questions

What is the IUPAC name of 2-(3-butyl-4-hydroxyphenyl)-1-phenyltetradecan-1-one?
The IUPAC name of 2-(3-butyl-4-hydroxyphenyl)-1-phenyltetradecan-1-one (CID 151181486) is 2-(3-butyl-4-hydroxyphenyl)-1-phenyltetradecan-1-one.
What is the SMILES notation for 2-(3-butyl-4-hydroxyphenyl)-1-phenyltetradecan-1-one?
The canonical SMILES for 2-(3-butyl-4-hydroxyphenyl)-1-phenyltetradecan-1-one is CCCCCCCCCCCCC(C(=O)c1ccccc1)c1ccc(O)c(CCCC)c1.
What is the InChIKey of 2-(3-butyl-4-hydroxyphenyl)-1-phenyltetradecan-1-one?
The InChIKey is NEJPQIIYORPSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44O2/c1-3-5-7-8-9-10-11-12-13-17-21-28(30(32)25-19-15-14-16-20-25)26-22-23-29(31)27(24-26)18-6-4-2/h14-16,19-20,22-24,28,31H,3-13,17-18,21H2,1-2H3.
What are the key properties of 2-(3-butyl-4-hydroxyphenyl)-1-phenyltetradecan-1-one?
2-(3-butyl-4-hydroxyphenyl)-1-phenyltetradecan-1-one has a molecular weight of 436.68 g/mol, XLogP of 9.01, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butyl-4-hydroxyphenyl)-1-phenyltetradecan-1-one is sourced from PubChem (CID 151181486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).