3,5-dihydroxy-3,4,4-trimethylpentanoic acid

C8H16O4 — CID 19778708

IUPAC3,5-dihydroxy-3,4,4-trimethylpentanoic acid
SMILESCC(C)(CO)C(C)(O)CC(=O)O
InChIInChI=1S/C8H16O4/c1-7(2,5-9)8(3,12)4-6(10)11/h9,12H,4-5H2,1-3H3,(H,10,11)
InChIKeyZGVWJXJKOZBKGN-UHFFFAOYSA-N
MW176.21 g/mol
LogP0.23
Rot. Bonds4

About 3,5-dihydroxy-3,4,4-trimethylpentanoic acid

3,5-dihydroxy-3,4,4-trimethylpentanoic acid (PubChem CID 19778708) has the molecular formula C8H16O4 and a molecular weight of 176.21 g/mol. Its IUPAC name is 3,5-dihydroxy-3,4,4-trimethylpentanoic acid.

Molecular Properties

Compound Name3,5-dihydroxy-3,4,4-trimethylpentanoic acid
PubChem CID19778708
Molecular FormulaC8H16O4
Molecular Weight176.21 g/mol
Exact Mass176.10
IUPAC Name3,5-dihydroxy-3,4,4-trimethylpentanoic acid
SMILESCC(C)(CO)C(C)(O)CC(=O)O
InChIInChI=1S/C8H16O4/c1-7(2,5-9)8(3,12)4-6(10)11/h9,12H,4-5H2,1-3H3,(H,10,11)
InChIKeyZGVWJXJKOZBKGN-UHFFFAOYSA-N
XLogP0.23
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

acetic acid;3,5-dihydroxy-3-methylpentanoic acid
CID 175134746
3,5-dihydroxy-3-methylpentanoic acid;ethene
CID 174870453
3-hydroxy-3-iodobutanoic acid
CID 174497141
3-tert-butyl-3-hydroxy-4,4-dimethylpentanoic acid
CID 169324245
benzene;3-hydroxy-3-methylbutanoic acid
CID 67584950
3,3-bis(hydroxymethyl)pentanedioic acid
CID 19985419
3,3-dimethylbutanoic acid;yttrium
CID 59798482
bis(3,3-dimethylbutanoic acid);hydrochloride
CID 172719072
(3R)-4-hydroxy-3-methyl-3-methylsulfonylbutanoic acid
CID 174455132
3-(aminomethyl)-4-hydroxy-3-methylbutanoic acid;hydrochloride
CID 75476847
3,3-bis(hydroxymethyl)pentanoic acid
CID 123622659
3-ethyl-3-(hydroxymethyl)pentanoic acid
CID 18509345

Frequently Asked Questions

What is the IUPAC name of 3,5-dihydroxy-3,4,4-trimethylpentanoic acid?
The IUPAC name of 3,5-dihydroxy-3,4,4-trimethylpentanoic acid (CID 19778708) is 3,5-dihydroxy-3,4,4-trimethylpentanoic acid.
What is the SMILES notation for 3,5-dihydroxy-3,4,4-trimethylpentanoic acid?
The canonical SMILES for 3,5-dihydroxy-3,4,4-trimethylpentanoic acid is CC(C)(CO)C(C)(O)CC(=O)O.
What is the InChIKey of 3,5-dihydroxy-3,4,4-trimethylpentanoic acid?
The InChIKey is ZGVWJXJKOZBKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4/c1-7(2,5-9)8(3,12)4-6(10)11/h9,12H,4-5H2,1-3H3,(H,10,11).
What are the key properties of 3,5-dihydroxy-3,4,4-trimethylpentanoic acid?
3,5-dihydroxy-3,4,4-trimethylpentanoic acid has a molecular weight of 176.21 g/mol, XLogP of 0.23, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydroxy-3,4,4-trimethylpentanoic acid is sourced from PubChem (CID 19778708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).