3-hydroxy-3-(2-hydroxyethyl)-4-methylpentanoic acid

C8H16O4 — CID 46231575

IUPAC3-hydroxy-3-(2-hydroxyethyl)-4-methylpentanoic acid
SMILESCC(C)C(O)(CCO)CC(=O)O
InChIInChI=1S/C8H16O4/c1-6(2)8(12,3-4-9)5-7(10)11/h6,9,12H,3-5H2,1-2H3,(H,10,11)
InChIKeyCOAVYXJTHCOFKX-UHFFFAOYSA-N
MW176.21 g/mol
LogP0.23
Rot. Bonds5

About 3-hydroxy-3-(2-hydroxyethyl)-4-methylpentanoic acid

3-hydroxy-3-(2-hydroxyethyl)-4-methylpentanoic acid (PubChem CID 46231575) has the molecular formula C8H16O4 and a molecular weight of 176.21 g/mol. Its IUPAC name is 3-hydroxy-3-(2-hydroxyethyl)-4-methylpentanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-(2-hydroxyethyl)-4-methylpentanoic acid
PubChem CID46231575
Molecular FormulaC8H16O4
Molecular Weight176.21 g/mol
Exact Mass176.10
IUPAC Name3-hydroxy-3-(2-hydroxyethyl)-4-methylpentanoic acid
SMILESCC(C)C(O)(CCO)CC(=O)O
InChIInChI=1S/C8H16O4/c1-6(2)8(12,3-4-9)5-7(10)11/h6,9,12H,3-5H2,1-2H3,(H,10,11)
InChIKeyCOAVYXJTHCOFKX-UHFFFAOYSA-N
XLogP0.23
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
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

Mevalonic Acid
CID 449
(R)-(-)-Mevalonic acid
CID 439230
(R)-mevalonate
CID 5288798
Mevalonate
CID 4478250
Homomevalonic acid
CID 3080831
3-Cyclopropyl-3,5-dihydroxypentanoic acid
CID 25009842
(R)-Mevalonic acid lithium salt
CID 55296253
Lithium(1+) 3,5-dihydroxy-3-methylpentanoate
CID 76224943
3-Hydroxy-3-(2-hydroxyethyl)hexanoic acid
CID 46231570
3-Hydroxy-3-(2-hydroxyethyl)-5-methylhexanoic acid
CID 46231571
3-Hydroxy-3-propan-2-ylpentanedioic acid
CID 44370984
2,3-Dimethyl-3-hydroxyglutaric acid
CID 21252268

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-(2-hydroxyethyl)-4-methylpentanoic acid?
The IUPAC name of 3-hydroxy-3-(2-hydroxyethyl)-4-methylpentanoic acid (CID 46231575) is 3-hydroxy-3-(2-hydroxyethyl)-4-methylpentanoic acid.
What is the SMILES notation for 3-hydroxy-3-(2-hydroxyethyl)-4-methylpentanoic acid?
The canonical SMILES for 3-hydroxy-3-(2-hydroxyethyl)-4-methylpentanoic acid is CC(C)C(O)(CCO)CC(=O)O.
What is the InChIKey of 3-hydroxy-3-(2-hydroxyethyl)-4-methylpentanoic acid?
The InChIKey is COAVYXJTHCOFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4/c1-6(2)8(12,3-4-9)5-7(10)11/h6,9,12H,3-5H2,1-2H3,(H,10,11).
What are the key properties of 3-hydroxy-3-(2-hydroxyethyl)-4-methylpentanoic acid?
3-hydroxy-3-(2-hydroxyethyl)-4-methylpentanoic acid has a molecular weight of 176.21 g/mol, XLogP of 0.23, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-(2-hydroxyethyl)-4-methylpentanoic acid is sourced from PubChem (CID 46231575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).