2-[[(2S)-1-hydroxypropan-2-yl]oxymethyl]-3,3-dimethylbutanoic acid

C10H20O4 — CID 87350035

IUPAC2-[[(2S)-1-hydroxypropan-2-yl]oxymethyl]-3,3-dimethylbutanoic acid
SMILESC[C@@H](CO)OCC(C(=O)O)C(C)(C)C
InChIInChI=1S/C10H20O4/c1-7(5-11)14-6-8(9(12)13)10(2,3)4/h7-8,11H,5-6H2,1-4H3,(H,12,13)/t7-,8?/m0/s1
InChIKeySPVAWZUPDWFJSP-JAMMHHFISA-N
MW204.27 g/mol
LogP1.13
Rot. Bonds5

About 2-[[(2S)-1-hydroxypropan-2-yl]oxymethyl]-3,3-dimethylbutanoic acid

2-[[(2S)-1-hydroxypropan-2-yl]oxymethyl]-3,3-dimethylbutanoic acid (PubChem CID 87350035) has the molecular formula C10H20O4 and a molecular weight of 204.27 g/mol. Its IUPAC name is 2-[[(2S)-1-hydroxypropan-2-yl]oxymethyl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[[(2S)-1-hydroxypropan-2-yl]oxymethyl]-3,3-dimethylbutanoic acid
PubChem CID87350035
Molecular FormulaC10H20O4
Molecular Weight204.27 g/mol
Exact Mass204.14
IUPAC Name2-[[(2S)-1-hydroxypropan-2-yl]oxymethyl]-3,3-dimethylbutanoic acid
SMILESC[C@@H](CO)OCC(C(=O)O)C(C)(C)C
InChIInChI=1S/C10H20O4/c1-7(5-11)14-6-8(9(12)13)10(2,3)4/h7-8,11H,5-6H2,1-4H3,(H,12,13)/t7-,8?/m0/s1
InChIKeySPVAWZUPDWFJSP-JAMMHHFISA-N
XLogP1.13
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-hydroxypropan-2-yl]oxymethyl]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[[(2S)-1-hydroxypropan-2-yl]oxymethyl]-3,3-dimethylbutanoic acid (CID 87350035) is 2-[[(2S)-1-hydroxypropan-2-yl]oxymethyl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[[(2S)-1-hydroxypropan-2-yl]oxymethyl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[[(2S)-1-hydroxypropan-2-yl]oxymethyl]-3,3-dimethylbutanoic acid is C[C@@H](CO)OCC(C(=O)O)C(C)(C)C.
What is the InChIKey of 2-[[(2S)-1-hydroxypropan-2-yl]oxymethyl]-3,3-dimethylbutanoic acid?
The InChIKey is SPVAWZUPDWFJSP-JAMMHHFISA-N. The full InChI is InChI=1S/C10H20O4/c1-7(5-11)14-6-8(9(12)13)10(2,3)4/h7-8,11H,5-6H2,1-4H3,(H,12,13)/t7-,8?/m0/s1.
What are the key properties of 2-[[(2S)-1-hydroxypropan-2-yl]oxymethyl]-3,3-dimethylbutanoic acid?
2-[[(2S)-1-hydroxypropan-2-yl]oxymethyl]-3,3-dimethylbutanoic acid has a molecular weight of 204.27 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-hydroxypropan-2-yl]oxymethyl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 87350035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).