(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoic acid

C11H20O4 — CID 11769885

IUPAC(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)[C@H](CC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C11H20O4/c1-7(2)8(10(13)14)6-9(12)15-11(3,4)5/h7-8H,6H2,1-5H3,(H,13,14)/t8-/m0/s1
InChIKeyQMCJVFYCDSYHGW-QMMMGPOBSA-N
MW216.28 g/mol
LogP2.08
Rot. Bonds4

About (2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoic acid

(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoic acid (PubChem CID 11769885) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is (2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoic acid
PubChem CID11769885
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)[C@H](CC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C11H20O4/c1-7(2)8(10(13)14)6-9(12)15-11(3,4)5/h7-8H,6H2,1-5H3,(H,13,14)/t8-/m0/s1
InChIKeyQMCJVFYCDSYHGW-QMMMGPOBSA-N
XLogP2.08
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoic acid?
The IUPAC name of (2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoic acid (CID 11769885) is (2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoic acid.
What is the SMILES notation for (2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoic acid?
The canonical SMILES for (2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoic acid is CC(C)[C@H](CC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoic acid?
The InChIKey is QMCJVFYCDSYHGW-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H20O4/c1-7(2)8(10(13)14)6-9(12)15-11(3,4)5/h7-8H,6H2,1-5H3,(H,13,14)/t8-/m0/s1.
What are the key properties of (2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoic acid?
(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoic acid has a molecular weight of 216.28 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 11769885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).