3,4,5-trihydroxy-2,4,6-trimethyloctanoic acid

C11H22O5 — CID 46832764

IUPAC3,4,5-trihydroxy-2,4,6-trimethyloctanoic acid
SMILESCCC(C)C(O)C(C)(O)C(O)C(C)C(=O)O
InChIInChI=1S/C11H22O5/c1-5-6(2)8(12)11(4,16)9(13)7(3)10(14)15/h6-9,12-13,16H,5H2,1-4H3,(H,14,15)
InChIKeyGQRHWZJLXPDUAP-UHFFFAOYSA-N
MW234.29 g/mol
LogP0.23
Rot. Bonds6

About 3,4,5-trihydroxy-2,4,6-trimethyloctanoic acid

3,4,5-trihydroxy-2,4,6-trimethyloctanoic acid (PubChem CID 46832764) has the molecular formula C11H22O5 and a molecular weight of 234.29 g/mol. Its IUPAC name is 3,4,5-trihydroxy-2,4,6-trimethyloctanoic acid.

Molecular Properties

Compound Name3,4,5-trihydroxy-2,4,6-trimethyloctanoic acid
PubChem CID46832764
Molecular FormulaC11H22O5
Molecular Weight234.29 g/mol
Exact Mass234.15
IUPAC Name3,4,5-trihydroxy-2,4,6-trimethyloctanoic acid
SMILESCCC(C)C(O)C(C)(O)C(O)C(C)C(=O)O
InChIInChI=1S/C11H22O5/c1-5-6(2)8(12)11(4,16)9(13)7(3)10(14)15/h6-9,12-13,16H,5H2,1-4H3,(H,14,15)
InChIKeyGQRHWZJLXPDUAP-UHFFFAOYSA-N
XLogP0.23
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 50.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 3,4,5-trihydroxy-2,4,6-trimethyloctanoic acid 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

(-)-Erythronolide B
CID 441113
Orlistat (m3)
CID 14607538
3,4-Dihydroxy-4-methylhexadecanoic acid
CID 17862689
[(3R,4S,5R)-3-hydroxy-8-oxo-1,7-dioxaspiro[4.4]nonan-4-yl] octanoate
CID 10017667
(2R,5S)-5-hydroxy-5-(hydroxymethyl)-2-methyltetradecanoic acid
CID 10924204
2,3-Dihydroxypropylhexadecanoicacid
CID 17986608
sodium 3-hydroxy-3-[(1R,2S)-2-hydroxycyclohexyl]butanoate
CID 44294899
(2R,3S)-2-hydroxy-3-pentylbutanedioic acid
CID 44423275
(3S,5S)-5-(hydroxymethyl)-3-[(1R)-1-hydroxy-6-methylheptyl]oxolan-2-one
CID 23427905
(2R*,4S*)-2-((1'S*)-hydroxy-4'-methylpentyl)-4-(hydroxymethyl)butanolide
CID 38350557
Xylariolide A
CID 46832765
Xylariolide B
CID 46832766

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-2,4,6-trimethyloctanoic acid?
The IUPAC name of 3,4,5-trihydroxy-2,4,6-trimethyloctanoic acid (CID 46832764) is 3,4,5-trihydroxy-2,4,6-trimethyloctanoic acid.
What is the SMILES notation for 3,4,5-trihydroxy-2,4,6-trimethyloctanoic acid?
The canonical SMILES for 3,4,5-trihydroxy-2,4,6-trimethyloctanoic acid is CCC(C)C(O)C(C)(O)C(O)C(C)C(=O)O.
What is the InChIKey of 3,4,5-trihydroxy-2,4,6-trimethyloctanoic acid?
The InChIKey is GQRHWZJLXPDUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O5/c1-5-6(2)8(12)11(4,16)9(13)7(3)10(14)15/h6-9,12-13,16H,5H2,1-4H3,(H,14,15).
What are the key properties of 3,4,5-trihydroxy-2,4,6-trimethyloctanoic acid?
3,4,5-trihydroxy-2,4,6-trimethyloctanoic acid has a molecular weight of 234.29 g/mol, XLogP of 0.23, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-2,4,6-trimethyloctanoic acid is sourced from PubChem (CID 46832764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).