5,6,7-trihydroxytricosane-4,8-dione

C23H44O5 — CID 90387204

IUPAC5,6,7-trihydroxytricosane-4,8-dione
SMILESCCCCCCCCCCCCCCCC(=O)C(O)C(O)C(O)C(=O)CCC
InChIInChI=1S/C23H44O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-20(25)22(27)23(28)21(26)19(24)17-4-2/h21-23,26-28H,3-18H2,1-2H3
InChIKeyVHQDZAQXZHLXQI-UHFFFAOYSA-N
MW400.60 g/mol
LogP4.49
Rot. Bonds20

About 5,6,7-trihydroxytricosane-4,8-dione

5,6,7-trihydroxytricosane-4,8-dione (PubChem CID 90387204) has the molecular formula C23H44O5 and a molecular weight of 400.60 g/mol. Its IUPAC name is 5,6,7-trihydroxytricosane-4,8-dione.

Molecular Properties

Compound Name5,6,7-trihydroxytricosane-4,8-dione
PubChem CID90387204
Molecular FormulaC23H44O5
Molecular Weight400.60 g/mol
Exact Mass400.32
IUPAC Name5,6,7-trihydroxytricosane-4,8-dione
SMILESCCCCCCCCCCCCCCCC(=O)C(O)C(O)C(O)C(=O)CCC
InChIInChI=1S/C23H44O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-20(25)22(27)23(28)21(26)19(24)17-4-2/h21-23,26-28H,3-18H2,1-2H3
InChIKeyVHQDZAQXZHLXQI-UHFFFAOYSA-N
XLogP4.49
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.60
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxododecanoic acid
CID 175982190
17,18,19-trihydroxynonatriacontan-16-one
CID 174215944
1,2,3,4,5-pentahydroxytetracosan-6-one
CID 174434517
(2R,3R,4S,5S)-1,2,3,4,5-pentahydroxytridecan-6-one
CID 87273636
(2R,3R,4S,5S)-1,2,3,4,5-pentahydroxydodecan-6-one
CID 163366048
(2R,3S,4S,5R)-1,2,3,4,5-pentahydroxyoctadecan-6-one
CID 118678688
19,20,21-trihydroxynonatriaconta-6,9,30,33-tetraene-18,22-dione
CID 173372072
(2S,3R,4R,5R)-1,2,3,4,5,6-hexahydroxytetracosan-7-one
CID 141256889
(2R,3R,4S,5R)-1,2,3,4,5,6-hexahydroxypentadecan-7-one
CID 175836941
(10R,11S)-10,11-dihydroxy-9,12-dioxooctadecanoic acid
CID 92856024
(2R,3R)-1,2,3-trihydroxynonadecan-4-one
CID 129379361
(3S)-1,2,3-trihydroxynonadecan-4-one
CID 87183242

Frequently Asked Questions

What is the IUPAC name of 5,6,7-trihydroxytricosane-4,8-dione?
The IUPAC name of 5,6,7-trihydroxytricosane-4,8-dione (CID 90387204) is 5,6,7-trihydroxytricosane-4,8-dione.
What is the SMILES notation for 5,6,7-trihydroxytricosane-4,8-dione?
The canonical SMILES for 5,6,7-trihydroxytricosane-4,8-dione is CCCCCCCCCCCCCCCC(=O)C(O)C(O)C(O)C(=O)CCC.
What is the InChIKey of 5,6,7-trihydroxytricosane-4,8-dione?
The InChIKey is VHQDZAQXZHLXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-20(25)22(27)23(28)21(26)19(24)17-4-2/h21-23,26-28H,3-18H2,1-2H3.
What are the key properties of 5,6,7-trihydroxytricosane-4,8-dione?
5,6,7-trihydroxytricosane-4,8-dione has a molecular weight of 400.60 g/mol, XLogP of 4.49, 20 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7-trihydroxytricosane-4,8-dione is sourced from PubChem (CID 90387204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).