(2S)-2-(2-methoxy-2-oxoethyl)-3-methylpentanoic acid

C9H16O4 — CID 158850250

IUPAC(2S)-2-(2-methoxy-2-oxoethyl)-3-methylpentanoic acid
SMILESCCC(C)C(CC(=O)OC)C(=O)O
InChIInChI=1S/C9H16O4/c1-4-6(2)7(9(11)12)5-8(10)13-3/h6-7H,4-5H2,1-3H3,(H,11,12)
InChIKeyXIFPFQXRIKOBPO-UHFFFAOYSA-N
MW188.22 g/mol
LogP1.30
Rot. Bonds5

About (2S)-2-(2-methoxy-2-oxoethyl)-3-methylpentanoic acid

(2S)-2-(2-methoxy-2-oxoethyl)-3-methylpentanoic acid (PubChem CID 158850250) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is (2S)-2-(2-methoxy-2-oxoethyl)-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-methoxy-2-oxoethyl)-3-methylpentanoic acid
PubChem CID158850250
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name(2S)-2-(2-methoxy-2-oxoethyl)-3-methylpentanoic acid
SMILESCCC(C)C(CC(=O)OC)C(=O)O
InChIInChI=1S/C9H16O4/c1-4-6(2)7(9(11)12)5-8(10)13-3/h6-7H,4-5H2,1-3H3,(H,11,12)
InChIKeyXIFPFQXRIKOBPO-UHFFFAOYSA-N
XLogP1.30
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-methoxy-2-oxoethyl)-3-methylpentanoic acid?
The IUPAC name of (2S)-2-(2-methoxy-2-oxoethyl)-3-methylpentanoic acid (CID 158850250) is (2S)-2-(2-methoxy-2-oxoethyl)-3-methylpentanoic acid.
What is the SMILES notation for (2S)-2-(2-methoxy-2-oxoethyl)-3-methylpentanoic acid?
The canonical SMILES for (2S)-2-(2-methoxy-2-oxoethyl)-3-methylpentanoic acid is CCC(C)C(CC(=O)OC)C(=O)O.
What is the InChIKey of (2S)-2-(2-methoxy-2-oxoethyl)-3-methylpentanoic acid?
The InChIKey is XIFPFQXRIKOBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-4-6(2)7(9(11)12)5-8(10)13-3/h6-7H,4-5H2,1-3H3,(H,11,12).
What are the key properties of (2S)-2-(2-methoxy-2-oxoethyl)-3-methylpentanoic acid?
(2S)-2-(2-methoxy-2-oxoethyl)-3-methylpentanoic acid has a molecular weight of 188.22 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-methoxy-2-oxoethyl)-3-methylpentanoic acid is sourced from PubChem (CID 158850250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).