tert-butyl 2,3-dihydroxypropanoate;hydrate

C7H16O5 — CID 141006669

IUPACtert-butyl 2,3-dihydroxypropanoate;hydrate
SMILESCC(C)(C)OC(=O)C(O)CO.O
InChIInChI=1S/C7H14O4.H2O/c1-7(2,3)11-6(10)5(9)4-8;/h5,8-9H,4H2,1-3H3;1H2
InChIKeyURVWXODXTYJYQJ-UHFFFAOYSA-N
MW180.20 g/mol
LogP-1.14
Rot. Bonds2

About tert-butyl 2,3-dihydroxypropanoate;hydrate

tert-butyl 2,3-dihydroxypropanoate;hydrate (PubChem CID 141006669) has the molecular formula C7H16O5 and a molecular weight of 180.20 g/mol. Its IUPAC name is tert-butyl 2,3-dihydroxypropanoate;hydrate.

Molecular Properties

Compound Nametert-butyl 2,3-dihydroxypropanoate;hydrate
PubChem CID141006669
Molecular FormulaC7H16O5
Molecular Weight180.20 g/mol
Exact Mass180.10
IUPAC Nametert-butyl 2,3-dihydroxypropanoate;hydrate
SMILESCC(C)(C)OC(=O)C(O)CO.O
InChIInChI=1S/C7H14O4.H2O/c1-7(2,3)11-6(10)5(9)4-8;/h5,8-9H,4H2,1-3H3;1H2
InChIKeyURVWXODXTYJYQJ-UHFFFAOYSA-N
XLogP-1.14
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 5-1.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2,3-dihydroxypropanoate
CID 22035660
tert-butyl (2R)-2-hydroxy-4-oxopentanoate
CID 122681724
tert-butyl 2-hydroxy-4,4-dimethylpentanoate
CID 139995556
tert-butyl (2R)-2-hydroxypentanoate
CID 90988150
tert-butyl 2-(hydroxymethyl)butanoate
CID 87790819
tert-butyl (2R)-2-hydroxy-5-methyl-4-methylidenehex-5-enoate
CID 101239216
tert-butyl (2S)-3-hydroxy-2-(methylamino)propanoate
CID 142791609
methanol;methyl 2,3-dihydroxypropanoate
CID 174804143
tert-butyl (2S,3S)-2,3-dihydroxybutanoate
CID 24741378
3-amino-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 174431807
tert-butyl 2-(hydroxymethyl)-4-methylpentanoate
CID 86048935
ditert-butyl (2S,4S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 102004003

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,3-dihydroxypropanoate;hydrate?
The IUPAC name of tert-butyl 2,3-dihydroxypropanoate;hydrate (CID 141006669) is tert-butyl 2,3-dihydroxypropanoate;hydrate.
What is the SMILES notation for tert-butyl 2,3-dihydroxypropanoate;hydrate?
The canonical SMILES for tert-butyl 2,3-dihydroxypropanoate;hydrate is CC(C)(C)OC(=O)C(O)CO.O.
What is the InChIKey of tert-butyl 2,3-dihydroxypropanoate;hydrate?
The InChIKey is URVWXODXTYJYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O4.H2O/c1-7(2,3)11-6(10)5(9)4-8;/h5,8-9H,4H2,1-3H3;1H2.
What are the key properties of tert-butyl 2,3-dihydroxypropanoate;hydrate?
tert-butyl 2,3-dihydroxypropanoate;hydrate has a molecular weight of 180.20 g/mol, XLogP of -1.14, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,3-dihydroxypropanoate;hydrate is sourced from PubChem (CID 141006669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).