1-(2,4,6-trihydroxyphenyl)hexadecan-1-one

C22H36O4 — CID 23426751

IUPAC1-(2,4,6-trihydroxyphenyl)hexadecan-1-one
SMILESCCCCCCCCCCCCCCCC(=O)c1c(O)cc(O)cc1O
InChIInChI=1S/C22H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(24)22-20(25)16-18(23)17-21(22)26/h16-17,23,25-26H,2-15H2,1H3
InChIKeyRWIHADCQLZUZEI-UHFFFAOYSA-N
MW364.53 g/mol
LogP6.47
Rot. Bonds15

About 1-(2,4,6-trihydroxyphenyl)hexadecan-1-one

1-(2,4,6-trihydroxyphenyl)hexadecan-1-one (PubChem CID 23426751) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is 1-(2,4,6-trihydroxyphenyl)hexadecan-1-one.

Molecular Properties

Compound Name1-(2,4,6-trihydroxyphenyl)hexadecan-1-one
PubChem CID23426751
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name1-(2,4,6-trihydroxyphenyl)hexadecan-1-one
SMILESCCCCCCCCCCCCCCCC(=O)c1c(O)cc(O)cc1O
InChIInChI=1S/C22H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(24)22-20(25)16-18(23)17-21(22)26/h16-17,23,25-26H,2-15H2,1H3
InChIKeyRWIHADCQLZUZEI-UHFFFAOYSA-N
XLogP6.47
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 56.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(2,4,6-trihydroxyphenyl)hexadecan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3,5-dihydroxy-2-octanoylphenyl)acetic acid
CID 10589878
1-(2,4,6-trihydroxy-3-octadecanoylphenyl)octadecan-1-one
CID 44571474
pentyl 2-(3,5-dihydroxy-2-nonanoylphenyl)acetate
CID 67448541
1-(2,6-dihydroxy-4-methoxyphenyl)pentan-1-one
CID 71367224
1-(5-dodecanoyl-2,4-dihydroxyphenyl)dodecan-1-one
CID 44588789
methyl 5-oxo-5-(2,4,6-trihydroxyphenyl)pentanoate
CID 96710201
11-(2-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)undecan-1-one
CID 11234557
(Z)-1-(2,6-dihydroxyphenyl)octadec-8-en-1-one
CID 10948772
1-(6-hydroxy-2,3,4-trimethoxyphenyl)octan-1-one
CID 14873632
hexane;1-[2-hydroxy-4-methyl-6-(2-oxopropyl)phenyl]octan-1-one
CID 145304643
1-(3,4,5-trihydroxyphenyl)nonan-1-one
CID 3063200
1-[3,5-di(dodecanoyl)phenyl]tetradecan-1-one
CID 14160625

Frequently Asked Questions

What is the IUPAC name of 1-(2,4,6-trihydroxyphenyl)hexadecan-1-one?
The IUPAC name of 1-(2,4,6-trihydroxyphenyl)hexadecan-1-one (CID 23426751) is 1-(2,4,6-trihydroxyphenyl)hexadecan-1-one.
What is the SMILES notation for 1-(2,4,6-trihydroxyphenyl)hexadecan-1-one?
The canonical SMILES for 1-(2,4,6-trihydroxyphenyl)hexadecan-1-one is CCCCCCCCCCCCCCCC(=O)c1c(O)cc(O)cc1O.
What is the InChIKey of 1-(2,4,6-trihydroxyphenyl)hexadecan-1-one?
The InChIKey is RWIHADCQLZUZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(24)22-20(25)16-18(23)17-21(22)26/h16-17,23,25-26H,2-15H2,1H3.
What are the key properties of 1-(2,4,6-trihydroxyphenyl)hexadecan-1-one?
1-(2,4,6-trihydroxyphenyl)hexadecan-1-one has a molecular weight of 364.53 g/mol, XLogP of 6.47, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4,6-trihydroxyphenyl)hexadecan-1-one is sourced from PubChem (CID 23426751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).