ethyl 2-hydroxy-2-methylpropanoate;3-hydroxypropanoic acid

C9H18O6 — CID 175314045

IUPACethyl 2-hydroxy-2-methylpropanoate;3-hydroxypropanoic acid
SMILESCCOC(=O)C(C)(C)O.O=C(O)CCO
InChIInChI=1S/C6H12O3.C3H6O3/c1-4-9-5(7)6(2,3)8;4-2-1-3(5)6/h8H,4H2,1-3H3;4H,1-2H2,(H,5,6)
InChIKeyLSQTZFWWBABXDG-UHFFFAOYSA-N
MW222.24 g/mol
LogP-0.23
Rot. Bonds4

About ethyl 2-hydroxy-2-methylpropanoate;3-hydroxypropanoic acid

ethyl 2-hydroxy-2-methylpropanoate;3-hydroxypropanoic acid (PubChem CID 175314045) has the molecular formula C9H18O6 and a molecular weight of 222.24 g/mol. Its IUPAC name is ethyl 2-hydroxy-2-methylpropanoate;3-hydroxypropanoic acid.

Molecular Properties

Compound Nameethyl 2-hydroxy-2-methylpropanoate;3-hydroxypropanoic acid
PubChem CID175314045
Molecular FormulaC9H18O6
Molecular Weight222.24 g/mol
Exact Mass222.11
IUPAC Nameethyl 2-hydroxy-2-methylpropanoate;3-hydroxypropanoic acid
SMILESCCOC(=O)C(C)(C)O.O=C(O)CCO
InChIInChI=1S/C6H12O3.C3H6O3/c1-4-9-5(7)6(2,3)8;4-2-1-3(5)6/h8H,4H2,1-3H3;4H,1-2H2,(H,5,6)
InChIKeyLSQTZFWWBABXDG-UHFFFAOYSA-N
XLogP-0.23
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-hydroxy-2-methylpropanoate;pentanoic acid
CID 174950765
6-ethoxy-5,5-dimethyl-4,6-dioxohexanoic acid
CID 11009344
butane;3-hydroxypropanoic acid
CID 87992662
diethyl 2,2-ditert-butylpropanedioate
CID 141391919
diethyl 2,2,3,3-tetrahydroxybutanedioate
CID 11264895
butanoic acid;3-hydroxypropanoic acid
CID 87339228
bismuthane;3-hydroxypropanoic acid
CID 173193859
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
ethyl 3-hydroxypropanoate
CID 160663371
ethyl 4-bromo-7-hydroxy-2,2,4-trimethyl-5-oxoheptanoate
CID 147985446
acetic acid;ethyl 3-hydroxypropanoate
CID 18372917
ethyl (2R)-2-hydroxy-2-methyl-3-oxobutanoate
CID 101013682

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-2-methylpropanoate;3-hydroxypropanoic acid?
The IUPAC name of ethyl 2-hydroxy-2-methylpropanoate;3-hydroxypropanoic acid (CID 175314045) is ethyl 2-hydroxy-2-methylpropanoate;3-hydroxypropanoic acid.
What is the SMILES notation for ethyl 2-hydroxy-2-methylpropanoate;3-hydroxypropanoic acid?
The canonical SMILES for ethyl 2-hydroxy-2-methylpropanoate;3-hydroxypropanoic acid is CCOC(=O)C(C)(C)O.O=C(O)CCO.
What is the InChIKey of ethyl 2-hydroxy-2-methylpropanoate;3-hydroxypropanoic acid?
The InChIKey is LSQTZFWWBABXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3.C3H6O3/c1-4-9-5(7)6(2,3)8;4-2-1-3(5)6/h8H,4H2,1-3H3;4H,1-2H2,(H,5,6).
What are the key properties of ethyl 2-hydroxy-2-methylpropanoate;3-hydroxypropanoic acid?
ethyl 2-hydroxy-2-methylpropanoate;3-hydroxypropanoic acid has a molecular weight of 222.24 g/mol, XLogP of -0.23, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-2-methylpropanoate;3-hydroxypropanoic acid is sourced from PubChem (CID 175314045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).