(2S)-2-methyl-3-(oxan-2-yloxy)propanoic acid

C9H16O4 — CID 15386396

IUPAC(2S)-2-methyl-3-(oxan-2-yloxy)propanoic acid
SMILESC[C@@H](COC1CCCCO1)C(=O)O
InChIInChI=1S/C9H16O4/c1-7(9(10)11)6-13-8-4-2-3-5-12-8/h7-8H,2-6H2,1H3,(H,10,11)/t7-,8?/m0/s1
InChIKeyHTILLUYGBQVMRC-JAMMHHFISA-N
MW188.22 g/mol
LogP1.25
Rot. Bonds4

About (2S)-2-methyl-3-(oxan-2-yloxy)propanoic acid

(2S)-2-methyl-3-(oxan-2-yloxy)propanoic acid (PubChem CID 15386396) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is (2S)-2-methyl-3-(oxan-2-yloxy)propanoic acid.

Molecular Properties

Compound Name(2S)-2-methyl-3-(oxan-2-yloxy)propanoic acid
PubChem CID15386396
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name(2S)-2-methyl-3-(oxan-2-yloxy)propanoic acid
SMILESC[C@@H](COC1CCCCO1)C(=O)O
InChIInChI=1S/C9H16O4/c1-7(9(10)11)6-13-8-4-2-3-5-12-8/h7-8H,2-6H2,1H3,(H,10,11)/t7-,8?/m0/s1
InChIKeyHTILLUYGBQVMRC-JAMMHHFISA-N
XLogP1.25
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-3-(oxan-2-yloxy)propanoic acid?
The IUPAC name of (2S)-2-methyl-3-(oxan-2-yloxy)propanoic acid (CID 15386396) is (2S)-2-methyl-3-(oxan-2-yloxy)propanoic acid.
What is the SMILES notation for (2S)-2-methyl-3-(oxan-2-yloxy)propanoic acid?
The canonical SMILES for (2S)-2-methyl-3-(oxan-2-yloxy)propanoic acid is C[C@@H](COC1CCCCO1)C(=O)O.
What is the InChIKey of (2S)-2-methyl-3-(oxan-2-yloxy)propanoic acid?
The InChIKey is HTILLUYGBQVMRC-JAMMHHFISA-N. The full InChI is InChI=1S/C9H16O4/c1-7(9(10)11)6-13-8-4-2-3-5-12-8/h7-8H,2-6H2,1H3,(H,10,11)/t7-,8?/m0/s1.
What are the key properties of (2S)-2-methyl-3-(oxan-2-yloxy)propanoic acid?
(2S)-2-methyl-3-(oxan-2-yloxy)propanoic acid has a molecular weight of 188.22 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-3-(oxan-2-yloxy)propanoic acid is sourced from PubChem (CID 15386396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).