3-acetyl-3-decyl-5,6,7-trihydroxyheptane-2,4-dione

C19H34O6 — CID 174996553

IUPAC3-acetyl-3-decyl-5,6,7-trihydroxyheptane-2,4-dione
SMILESCCCCCCCCCCC(C(C)=O)(C(C)=O)C(=O)C(O)C(O)CO
InChIInChI=1S/C19H34O6/c1-4-5-6-7-8-9-10-11-12-19(14(2)21,15(3)22)18(25)17(24)16(23)13-20/h16-17,20,23-24H,4-13H2,1-3H3
InChIKeyOFVOPLFIFWPROR-UHFFFAOYSA-N
MW358.48 g/mol
LogP1.96
Rot. Bonds15

About 3-acetyl-3-decyl-5,6,7-trihydroxyheptane-2,4-dione

3-acetyl-3-decyl-5,6,7-trihydroxyheptane-2,4-dione (PubChem CID 174996553) has the molecular formula C19H34O6 and a molecular weight of 358.48 g/mol. Its IUPAC name is 3-acetyl-3-decyl-5,6,7-trihydroxyheptane-2,4-dione.

Molecular Properties

Compound Name3-acetyl-3-decyl-5,6,7-trihydroxyheptane-2,4-dione
PubChem CID174996553
Molecular FormulaC19H34O6
Molecular Weight358.48 g/mol
Exact Mass358.24
IUPAC Name3-acetyl-3-decyl-5,6,7-trihydroxyheptane-2,4-dione
SMILESCCCCCCCCCCC(C(C)=O)(C(C)=O)C(=O)C(O)C(O)CO
InChIInChI=1S/C19H34O6/c1-4-5-6-7-8-9-10-11-12-19(14(2)21,15(3)22)18(25)17(24)16(23)13-20/h16-17,20,23-24H,4-13H2,1-3H3
InChIKeyOFVOPLFIFWPROR-UHFFFAOYSA-N
XLogP1.96
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R,3R)-1,2,3-trihydroxynonadecan-4-one
CID 129379361
(3S)-1,2,3-trihydroxynonadecan-4-one
CID 87183242
(2R,3S)-1,2,3-trihydroxynonadecan-4-one
CID 129379360
3-(1,2-dihydroxyethyl)-3-hydroxynonadecan-2-one
CID 54421569
octadecanoic acid;3,4,5-trihydroxypentan-2-one
CID 88711965
4,4-dihexyltridecane-1,2,3-triol
CID 87647461
2,2-dioctyl-N,N'-bis[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]propanediamide
CID 11331247
(2R)-2-hydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]tetracosanoic acid
CID 123720065
ethene;methyl 2,2-diacetyloctadecanoate
CID 88843379
octadecane-1,1,1-tricarboxylic acid
CID 57231234
triacontane-1,1,1-tricarboxylic acid
CID 141175641
[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 2-hexadecyl-2-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]octadecanoate
CID 88668429

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-3-decyl-5,6,7-trihydroxyheptane-2,4-dione?
The IUPAC name of 3-acetyl-3-decyl-5,6,7-trihydroxyheptane-2,4-dione (CID 174996553) is 3-acetyl-3-decyl-5,6,7-trihydroxyheptane-2,4-dione.
What is the SMILES notation for 3-acetyl-3-decyl-5,6,7-trihydroxyheptane-2,4-dione?
The canonical SMILES for 3-acetyl-3-decyl-5,6,7-trihydroxyheptane-2,4-dione is CCCCCCCCCCC(C(C)=O)(C(C)=O)C(=O)C(O)C(O)CO.
What is the InChIKey of 3-acetyl-3-decyl-5,6,7-trihydroxyheptane-2,4-dione?
The InChIKey is OFVOPLFIFWPROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O6/c1-4-5-6-7-8-9-10-11-12-19(14(2)21,15(3)22)18(25)17(24)16(23)13-20/h16-17,20,23-24H,4-13H2,1-3H3.
What are the key properties of 3-acetyl-3-decyl-5,6,7-trihydroxyheptane-2,4-dione?
3-acetyl-3-decyl-5,6,7-trihydroxyheptane-2,4-dione has a molecular weight of 358.48 g/mol, XLogP of 1.96, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-3-decyl-5,6,7-trihydroxyheptane-2,4-dione is sourced from PubChem (CID 174996553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).