(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-4-methylpentanoic acid

C8H16O4 — CID 163016165

IUPAC(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-4-methylpentanoic acid
SMILESCC(C)C[C@@](O)(C(=O)O)[C@H](C)O
InChIInChI=1S/C8H16O4/c1-5(2)4-8(12,6(3)9)7(10)11/h5-6,9,12H,4H2,1-3H3,(H,10,11)/t6-,8-/m0/s1
InChIKeyPMKMKKQUJDGCNG-XPUUQOCRSA-N
MW176.21 g/mol
LogP0.23
Rot. Bonds4

About (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-4-methylpentanoic acid

(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-4-methylpentanoic acid (PubChem CID 163016165) has the molecular formula C8H16O4 and a molecular weight of 176.21 g/mol. Its IUPAC name is (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-4-methylpentanoic acid
PubChem CID163016165
Molecular FormulaC8H16O4
Molecular Weight176.21 g/mol
Exact Mass176.10
IUPAC Name(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-4-methylpentanoic acid
SMILESCC(C)C[C@@](O)(C(=O)O)[C@H](C)O
InChIInChI=1S/C8H16O4/c1-5(2)4-8(12,6(3)9)7(10)11/h5-6,9,12H,4H2,1-3H3,(H,10,11)/t6-,8-/m0/s1
InChIKeyPMKMKKQUJDGCNG-XPUUQOCRSA-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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-4-methylpentanoic acid (CID 163016165) is (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-4-methylpentanoic acid is CC(C)C[C@@](O)(C(=O)O)[C@H](C)O.
What is the InChIKey of (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-4-methylpentanoic acid?
The InChIKey is PMKMKKQUJDGCNG-XPUUQOCRSA-N. The full InChI is InChI=1S/C8H16O4/c1-5(2)4-8(12,6(3)9)7(10)11/h5-6,9,12H,4H2,1-3H3,(H,10,11)/t6-,8-/m0/s1.
What are the key properties of (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-4-methylpentanoic acid?
(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-4-methylpentanoic 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 (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-4-methylpentanoic acid is sourced from PubChem (CID 163016165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).