3,3,5-trihydroxy-5-(hydroxymethyl)tricosane-4,6-dione

C24H46O6 — CID 141156750

IUPAC3,3,5-trihydroxy-5-(hydroxymethyl)tricosane-4,6-dione
SMILESCCCCCCCCCCCCCCCCCC(=O)C(O)(CO)C(=O)C(O)(O)CC
InChIInChI=1S/C24H46O6/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(26)23(28,20-25)22(27)24(29,30)4-2/h25,28-30H,3-20H2,1-2H3
InChIKeyKTRIDIMPJHPMRH-UHFFFAOYSA-N
MW430.63 g/mol
LogP4.20
Rot. Bonds21

About 3,3,5-trihydroxy-5-(hydroxymethyl)tricosane-4,6-dione

3,3,5-trihydroxy-5-(hydroxymethyl)tricosane-4,6-dione (PubChem CID 141156750) has the molecular formula C24H46O6 and a molecular weight of 430.63 g/mol. Its IUPAC name is 3,3,5-trihydroxy-5-(hydroxymethyl)tricosane-4,6-dione.

Molecular Properties

Compound Name3,3,5-trihydroxy-5-(hydroxymethyl)tricosane-4,6-dione
PubChem CID141156750
Molecular FormulaC24H46O6
Molecular Weight430.63 g/mol
Exact Mass430.33
IUPAC Name3,3,5-trihydroxy-5-(hydroxymethyl)tricosane-4,6-dione
SMILESCCCCCCCCCCCCCCCCCC(=O)C(O)(CO)C(=O)C(O)(O)CC
InChIInChI=1S/C24H46O6/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(26)23(28,20-25)22(27)24(29,30)4-2/h25,28-30H,3-20H2,1-2H3
InChIKeyKTRIDIMPJHPMRH-UHFFFAOYSA-N
XLogP4.20
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.63
LogP ≤ 54.20
H-Bond Donors ≤ 54
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3,3,5-trihydroxy-5-(hydroxymethyl)tricosane-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

15-hydroxy-15-(hydroxymethyl)nonacosane-14,16-dione
CID 87574450
16-hydroxy-16-(hydroxymethyl)triacontane-14,15,17-trione
CID 18699644
(4S)-4-ethyl-4-hydroxyundecane-3,5-dione
CID 97050396
1,2-dihydroxy-2-(hydroxymethyl)hexacosan-3-one
CID 139653095
2-hydroxy-2-tetradecanoylbutanedioic acid
CID 19930694
3-ethyl-3-hydroxydecan-4-one
CID 103446891
16,17-dihydroxy-16-(hydroxymethyl)-17-pentadecanoyldotriacontane-15,18-dione
CID 87535938
8-heptanoyl-8,9-dihydroxy-9-(hydroxymethyl)hexadecane-7,10-dione
CID 87496374
11-decanoyl-11,12-dihydroxy-12-(hydroxymethyl)docosane-10,13-dione
CID 87559489
11,12-dihydroxy-11-(hydroxymethyl)-12-phosphanyldocosane-10,13-dione
CID 174201992
19-(1,2-dihydroxy-3-oxohexan-2-yl)-19-hydroxyheptatriacontane-18,20-dione
CID 87339005
19,20-dihydroxy-19-(hydroxymethyl)-20-phosphanyloctatriacontane-18,21-dione
CID 87097637

Frequently Asked Questions

What is the IUPAC name of 3,3,5-trihydroxy-5-(hydroxymethyl)tricosane-4,6-dione?
The IUPAC name of 3,3,5-trihydroxy-5-(hydroxymethyl)tricosane-4,6-dione (CID 141156750) is 3,3,5-trihydroxy-5-(hydroxymethyl)tricosane-4,6-dione.
What is the SMILES notation for 3,3,5-trihydroxy-5-(hydroxymethyl)tricosane-4,6-dione?
The canonical SMILES for 3,3,5-trihydroxy-5-(hydroxymethyl)tricosane-4,6-dione is CCCCCCCCCCCCCCCCCC(=O)C(O)(CO)C(=O)C(O)(O)CC.
What is the InChIKey of 3,3,5-trihydroxy-5-(hydroxymethyl)tricosane-4,6-dione?
The InChIKey is KTRIDIMPJHPMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O6/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(26)23(28,20-25)22(27)24(29,30)4-2/h25,28-30H,3-20H2,1-2H3.
What are the key properties of 3,3,5-trihydroxy-5-(hydroxymethyl)tricosane-4,6-dione?
3,3,5-trihydroxy-5-(hydroxymethyl)tricosane-4,6-dione has a molecular weight of 430.63 g/mol, XLogP of 4.20, 21 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5-trihydroxy-5-(hydroxymethyl)tricosane-4,6-dione is sourced from PubChem (CID 141156750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).