[1-(3,5-dihydroxyphenyl)-7-hydroxy-8-oxotridecan-2-yl] acetate

C21H32O6 — CID 10667487

IUPAC[1-(3,5-dihydroxyphenyl)-7-hydroxy-8-oxotridecan-2-yl] acetate
SMILESCCCCCC(=O)C(O)CCCCC(Cc1cc(O)cc(O)c1)OC(C)=O
InChIInChI=1S/C21H32O6/c1-3-4-5-9-20(25)21(26)10-7-6-8-19(27-15(2)22)13-16-11-17(23)14-18(24)12-16/h11-12,14,19,21,23-24,26H,3-10,13H2,1-2H3
InChIKeyQMJQLLLAVKGPQF-UHFFFAOYSA-N
MW380.48 g/mol
LogP3.64
Rot. Bonds13

About [1-(3,5-dihydroxyphenyl)-7-hydroxy-8-oxotridecan-2-yl] acetate

[1-(3,5-dihydroxyphenyl)-7-hydroxy-8-oxotridecan-2-yl] acetate (PubChem CID 10667487) has the molecular formula C21H32O6 and a molecular weight of 380.48 g/mol. Its IUPAC name is [1-(3,5-dihydroxyphenyl)-7-hydroxy-8-oxotridecan-2-yl] acetate.

Molecular Properties

Compound Name[1-(3,5-dihydroxyphenyl)-7-hydroxy-8-oxotridecan-2-yl] acetate
PubChem CID10667487
Molecular FormulaC21H32O6
Molecular Weight380.48 g/mol
Exact Mass380.22
IUPAC Name[1-(3,5-dihydroxyphenyl)-7-hydroxy-8-oxotridecan-2-yl] acetate
SMILESCCCCCC(=O)C(O)CCCCC(Cc1cc(O)cc(O)c1)OC(C)=O
InChIInChI=1S/C21H32O6/c1-3-4-5-9-20(25)21(26)10-7-6-8-19(27-15(2)22)13-16-11-17(23)14-18(24)12-16/h11-12,14,19,21,23-24,26H,3-10,13H2,1-2H3
InChIKeyQMJQLLLAVKGPQF-UHFFFAOYSA-N
XLogP3.64
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-(3,5-dihydroxyphenyl)-11-hydroxytridecan-2-yl] acetate
CID 73074956
[(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
15-hydroxyoctacosan-14-one
CID 11270216
(9R)-9-hydroxyhexadecan-8-one
CID 97045448
(9S)-9-hydroxyhexadecan-8-one
CID 97045447
(11S)-11-hydroxyicosan-10-one
CID 98053519
[3-(2-acetyloxy-8-oxotridecyl)-5-methoxyphenyl] acetate
CID 71347989
acetic acid;1-(2,5-dihydroxy-3-methoxyphenyl)pentadecan-2-yl acetate
CID 71369465
5-(2-hydroxyheptadecyl)benzene-1,3-diol
CID 15775325
[3-hydroxy-5-[(2R)-2-hydroxytetradecyl]phenyl] acetate
CID 102163921
9-acetyloxyhexadecanoic acid
CID 134813994

Frequently Asked Questions

What is the IUPAC name of [1-(3,5-dihydroxyphenyl)-7-hydroxy-8-oxotridecan-2-yl] acetate?
The IUPAC name of [1-(3,5-dihydroxyphenyl)-7-hydroxy-8-oxotridecan-2-yl] acetate (CID 10667487) is [1-(3,5-dihydroxyphenyl)-7-hydroxy-8-oxotridecan-2-yl] acetate.
What is the SMILES notation for [1-(3,5-dihydroxyphenyl)-7-hydroxy-8-oxotridecan-2-yl] acetate?
The canonical SMILES for [1-(3,5-dihydroxyphenyl)-7-hydroxy-8-oxotridecan-2-yl] acetate is CCCCCC(=O)C(O)CCCCC(Cc1cc(O)cc(O)c1)OC(C)=O.
What is the InChIKey of [1-(3,5-dihydroxyphenyl)-7-hydroxy-8-oxotridecan-2-yl] acetate?
The InChIKey is QMJQLLLAVKGPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O6/c1-3-4-5-9-20(25)21(26)10-7-6-8-19(27-15(2)22)13-16-11-17(23)14-18(24)12-16/h11-12,14,19,21,23-24,26H,3-10,13H2,1-2H3.
What are the key properties of [1-(3,5-dihydroxyphenyl)-7-hydroxy-8-oxotridecan-2-yl] acetate?
[1-(3,5-dihydroxyphenyl)-7-hydroxy-8-oxotridecan-2-yl] acetate has a molecular weight of 380.48 g/mol, XLogP of 3.64, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,5-dihydroxyphenyl)-7-hydroxy-8-oxotridecan-2-yl] acetate is sourced from PubChem (CID 10667487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).