1-(2,5-dihydroxyphenyl)-15-hydroxy-3-methylpentadecan-1-one

C22H36O4 — CID 67533181

IUPAC1-(2,5-dihydroxyphenyl)-15-hydroxy-3-methylpentadecan-1-one
SMILESCC(CCCCCCCCCCCCO)CC(=O)c1cc(O)ccc1O
InChIInChI=1S/C22H36O4/c1-18(16-22(26)20-17-19(24)13-14-21(20)25)12-10-8-6-4-2-3-5-7-9-11-15-23/h13-14,17-18,23-25H,2-12,15-16H2,1H3
InChIKeyQBRIWJDRNZBYOT-UHFFFAOYSA-N
MW364.53 g/mol
LogP5.59
Rot. Bonds15

About 1-(2,5-dihydroxyphenyl)-15-hydroxy-3-methylpentadecan-1-one

1-(2,5-dihydroxyphenyl)-15-hydroxy-3-methylpentadecan-1-one (PubChem CID 67533181) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is 1-(2,5-dihydroxyphenyl)-15-hydroxy-3-methylpentadecan-1-one.

Molecular Properties

Compound Name1-(2,5-dihydroxyphenyl)-15-hydroxy-3-methylpentadecan-1-one
PubChem CID67533181
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name1-(2,5-dihydroxyphenyl)-15-hydroxy-3-methylpentadecan-1-one
SMILESCC(CCCCCCCCCCCCO)CC(=O)c1cc(O)ccc1O
InChIInChI=1S/C22H36O4/c1-18(16-22(26)20-17-19(24)13-14-21(20)25)12-10-8-6-4-2-3-5-7-9-11-15-23/h13-14,17-18,23-25H,2-12,15-16H2,1H3
InChIKeyQBRIWJDRNZBYOT-UHFFFAOYSA-N
XLogP5.59
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 ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dihydroxyphenyl)-3,4-dimethylpentan-1-one
CID 91141128
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CID 157224226
1-(2,5-dihydroxyphenyl)-2-(methylamino)ethanone
CID 117278643
1-[2-hydroxy-5-(hydroxymethyl)phenyl]-3-methylbutan-1-one
CID 146682720
2,5-dihydroxy-N-(2-hydroxyethyl)-N-propan-2-ylbenzamide
CID 107722686
3-methyldecane-1,10-diol
CID 22596513
2,5-dihydroxy-N-(4-hydroxy-1-methoxybutan-2-yl)benzamide
CID 114150801
2,5-dihydroxybenzamide;octane
CID 68597102
2,5-dihydroxy-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzamide
CID 106353093
N-(4-chloro-2-methylbutyl)-2,5-dihydroxybenzamide
CID 107725987
2,5-dihydroxybenzoic acid;methanol
CID 174970806

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dihydroxyphenyl)-15-hydroxy-3-methylpentadecan-1-one?
The IUPAC name of 1-(2,5-dihydroxyphenyl)-15-hydroxy-3-methylpentadecan-1-one (CID 67533181) is 1-(2,5-dihydroxyphenyl)-15-hydroxy-3-methylpentadecan-1-one.
What is the SMILES notation for 1-(2,5-dihydroxyphenyl)-15-hydroxy-3-methylpentadecan-1-one?
The canonical SMILES for 1-(2,5-dihydroxyphenyl)-15-hydroxy-3-methylpentadecan-1-one is CC(CCCCCCCCCCCCO)CC(=O)c1cc(O)ccc1O.
What is the InChIKey of 1-(2,5-dihydroxyphenyl)-15-hydroxy-3-methylpentadecan-1-one?
The InChIKey is QBRIWJDRNZBYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O4/c1-18(16-22(26)20-17-19(24)13-14-21(20)25)12-10-8-6-4-2-3-5-7-9-11-15-23/h13-14,17-18,23-25H,2-12,15-16H2,1H3.
What are the key properties of 1-(2,5-dihydroxyphenyl)-15-hydroxy-3-methylpentadecan-1-one?
1-(2,5-dihydroxyphenyl)-15-hydroxy-3-methylpentadecan-1-one has a molecular weight of 364.53 g/mol, XLogP of 5.59, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dihydroxyphenyl)-15-hydroxy-3-methylpentadecan-1-one is sourced from PubChem (CID 67533181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).