8-heptanoyl-8,9,10-trihydroxyheptadecane-7,11-dione

C24H44O6 — CID 153455819

IUPAC8-heptanoyl-8,9,10-trihydroxyheptadecane-7,11-dione
SMILESCCCCCCC(=O)C(O)C(O)C(O)(C(=O)CCCCCC)C(=O)CCCCCC
InChIInChI=1S/C24H44O6/c1-4-7-10-13-16-19(25)22(28)23(29)24(30,20(26)17-14-11-8-5-2)21(27)18-15-12-9-6-3/h22-23,28-30H,4-18H2,1-3H3
InChIKeyVEHPZCSZJOBOOU-UHFFFAOYSA-N
MW428.61 g/mol
LogP4.06
Rot. Bonds20

About 8-heptanoyl-8,9,10-trihydroxyheptadecane-7,11-dione

8-heptanoyl-8,9,10-trihydroxyheptadecane-7,11-dione (PubChem CID 153455819) has the molecular formula C24H44O6 and a molecular weight of 428.61 g/mol. Its IUPAC name is 8-heptanoyl-8,9,10-trihydroxyheptadecane-7,11-dione.

Molecular Properties

Compound Name8-heptanoyl-8,9,10-trihydroxyheptadecane-7,11-dione
PubChem CID153455819
Molecular FormulaC24H44O6
Molecular Weight428.61 g/mol
Exact Mass428.31
IUPAC Name8-heptanoyl-8,9,10-trihydroxyheptadecane-7,11-dione
SMILESCCCCCCC(=O)C(O)C(O)C(O)(C(=O)CCCCCC)C(=O)CCCCCC
InChIInChI=1S/C24H44O6/c1-4-7-10-13-16-19(25)22(28)23(29)24(30,20(26)17-14-11-8-5-2)21(27)18-15-12-9-6-3/h22-23,28-30H,4-18H2,1-3H3
InChIKeyVEHPZCSZJOBOOU-UHFFFAOYSA-N
XLogP4.06
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.61
LogP ≤ 54.06
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

15-(1,2-dihydroxyethyl)-15-hydroxyhentriacontane-14,16-dione
CID 54078190
18-[(1S)-1,2-dihydroxyethyl]-18-hydroxypentatriacontane-17,19-dione
CID 90718850
9-[(1S)-1,2-dihydroxyethyl]-9-hydroxyheptadecane-8,10-dione
CID 22880298
13-[(1S)-1,2-dihydroxyethyl]-13-hydroxypentacosane-12,14-dione
CID 90924429
19-hydroxy-19-(1-hydroxyethyl)heptatriacontane-18,20-dione
CID 143197278
15,16-dihydroxy-15-(1-hydroxy-2-oxotridecyl)triacontane-14,17-dione
CID 87430061
19-heptadecanoyl-18,19,20-trihydroxyheptatriacontane-17,21-dione
CID 88510865
16-dodecanoyl-15,16,17-trihydroxyhentriacontane-14,18-dione
CID 18510098
[(2R,3R,4R,5S)-1,3,4,5,6-pentahydroxy-4-nonanoyl-7-oxopentadecan-2-yl] nonanoate
CID 166527929
9,10-dihydroxy-10-(hydroxymethyl)dotriacontane-8,11-dione;9,10-dihydroxy-10-(hydroxymethyl)triacontane-8,11-dione
CID 88609250
2-hexadecanoyl-2-hydroxy-4-oxo-3-pentadecylnonadecanoic acid
CID 175767878
potassium (2R)-2-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-3-oxohexadecanoate
CID 23710179

Frequently Asked Questions

What is the IUPAC name of 8-heptanoyl-8,9,10-trihydroxyheptadecane-7,11-dione?
The IUPAC name of 8-heptanoyl-8,9,10-trihydroxyheptadecane-7,11-dione (CID 153455819) is 8-heptanoyl-8,9,10-trihydroxyheptadecane-7,11-dione.
What is the SMILES notation for 8-heptanoyl-8,9,10-trihydroxyheptadecane-7,11-dione?
The canonical SMILES for 8-heptanoyl-8,9,10-trihydroxyheptadecane-7,11-dione is CCCCCCC(=O)C(O)C(O)C(O)(C(=O)CCCCCC)C(=O)CCCCCC.
What is the InChIKey of 8-heptanoyl-8,9,10-trihydroxyheptadecane-7,11-dione?
The InChIKey is VEHPZCSZJOBOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O6/c1-4-7-10-13-16-19(25)22(28)23(29)24(30,20(26)17-14-11-8-5-2)21(27)18-15-12-9-6-3/h22-23,28-30H,4-18H2,1-3H3.
What are the key properties of 8-heptanoyl-8,9,10-trihydroxyheptadecane-7,11-dione?
8-heptanoyl-8,9,10-trihydroxyheptadecane-7,11-dione has a molecular weight of 428.61 g/mol, XLogP of 4.06, 20 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-heptanoyl-8,9,10-trihydroxyheptadecane-7,11-dione is sourced from PubChem (CID 153455819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).