[3-hydroxy-5-[(2R)-2-hydroxytetradecyl]phenyl] acetate

C22H36O4 — CID 102163921

IUPAC[3-hydroxy-5-[(2R)-2-hydroxytetradecyl]phenyl] acetate
SMILESCCCCCCCCCCCC[C@@H](O)Cc1cc(O)cc(OC(C)=O)c1
InChIInChI=1S/C22H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-20(24)14-19-15-21(25)17-22(16-19)26-18(2)23/h15-17,20,24-25H,3-14H2,1-2H3/t20-/m1/s1
InChIKeyQHWJHYOFDSCFLI-HXUWFJFHSA-N
MW364.53 g/mol
LogP5.53
Rot. Bonds14

About [3-hydroxy-5-[(2R)-2-hydroxytetradecyl]phenyl] acetate

[3-hydroxy-5-[(2R)-2-hydroxytetradecyl]phenyl] acetate (PubChem CID 102163921) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is [3-hydroxy-5-[(2R)-2-hydroxytetradecyl]phenyl] acetate.

Molecular Properties

Compound Name[3-hydroxy-5-[(2R)-2-hydroxytetradecyl]phenyl] acetate
PubChem CID102163921
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name[3-hydroxy-5-[(2R)-2-hydroxytetradecyl]phenyl] acetate
SMILESCCCCCCCCCCCC[C@@H](O)Cc1cc(O)cc(OC(C)=O)c1
InChIInChI=1S/C22H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-20(24)14-19-15-21(25)17-22(16-19)26-18(2)23/h15-17,20,24-25H,3-14H2,1-2H3/t20-/m1/s1
InChIKeyQHWJHYOFDSCFLI-HXUWFJFHSA-N
XLogP5.53
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(2-hydroxyheptadecyl)benzene-1,3-diol
CID 15775325
[(2R,8S)-8-hydroxy-1-(3-hydroxy-5-methoxyphenyl)tridecan-2-yl] acetate
CID 163094478
[3-acetyloxy-5-[(2R,8R)-2,8-diacetyloxytridecyl]phenyl] acetate
CID 162845507
[1-(3,5-dihydroxyphenyl)-11-hydroxytridecan-2-yl] acetate
CID 73074956
5-(2-hydroxypentyl)benzene-1,3-diol
CID 170457997
[3-(2-acetyloxy-8-oxotridecyl)-5-methoxyphenyl] acetate
CID 71347989
(2R)-1-[3,5-bis(phenylmethoxy)phenyl]heptan-2-ol
CID 10982342
1-(4-methoxyphenyl)nonan-2-ol
CID 62608606
1-thiophen-3-yltetradecan-2-ol
CID 105090220
[1-(3,5-dihydroxyphenyl)-7-hydroxy-8-oxotridecan-2-yl] acetate
CID 10667487
[3-[(16S,17R)-16,17-dihydroxypentacosyl]-5-hydroxyphenyl] hydrogen sulfate
CID 162986741
(3-butoxy-5-hydroxyphenyl)methyl acetate
CID 150583952

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-5-[(2R)-2-hydroxytetradecyl]phenyl] acetate?
The IUPAC name of [3-hydroxy-5-[(2R)-2-hydroxytetradecyl]phenyl] acetate (CID 102163921) is [3-hydroxy-5-[(2R)-2-hydroxytetradecyl]phenyl] acetate.
What is the SMILES notation for [3-hydroxy-5-[(2R)-2-hydroxytetradecyl]phenyl] acetate?
The canonical SMILES for [3-hydroxy-5-[(2R)-2-hydroxytetradecyl]phenyl] acetate is CCCCCCCCCCCC[C@@H](O)Cc1cc(O)cc(OC(C)=O)c1.
What is the InChIKey of [3-hydroxy-5-[(2R)-2-hydroxytetradecyl]phenyl] acetate?
The InChIKey is QHWJHYOFDSCFLI-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-20(24)14-19-15-21(25)17-22(16-19)26-18(2)23/h15-17,20,24-25H,3-14H2,1-2H3/t20-/m1/s1.
What are the key properties of [3-hydroxy-5-[(2R)-2-hydroxytetradecyl]phenyl] acetate?
[3-hydroxy-5-[(2R)-2-hydroxytetradecyl]phenyl] acetate has a molecular weight of 364.53 g/mol, XLogP of 5.53, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-5-[(2R)-2-hydroxytetradecyl]phenyl] acetate is sourced from PubChem (CID 102163921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).