3-hydroxy-2-(prop-2-enoyloxymethyl)butanoic acid

C8H12O5 — CID 174714719

IUPAC3-hydroxy-2-(prop-2-enoyloxymethyl)butanoic acid
SMILESC=CC(=O)OCC(C(=O)O)C(C)O
InChIInChI=1S/C8H12O5/c1-3-7(10)13-4-6(5(2)9)8(11)12/h3,5-6,9H,1,4H2,2H3,(H,11,12)
InChIKeyBBOZEOIXNKQIHX-UHFFFAOYSA-N
MW188.18 g/mol
LogP-0.20
Rot. Bonds5

About 3-hydroxy-2-(prop-2-enoyloxymethyl)butanoic acid

3-hydroxy-2-(prop-2-enoyloxymethyl)butanoic acid (PubChem CID 174714719) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is 3-hydroxy-2-(prop-2-enoyloxymethyl)butanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-(prop-2-enoyloxymethyl)butanoic acid
PubChem CID174714719
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Name3-hydroxy-2-(prop-2-enoyloxymethyl)butanoic acid
SMILESC=CC(=O)OCC(C(=O)O)C(C)O
InChIInChI=1S/C8H12O5/c1-3-7(10)13-4-6(5(2)9)8(11)12/h3,5-6,9H,1,4H2,2H3,(H,11,12)
InChIKeyBBOZEOIXNKQIHX-UHFFFAOYSA-N
XLogP-0.20
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-3-prop-2-enoyloxypropanoic acid
CID 118523879
2-chloropropyl prop-2-enoate;prop-2-enoic acid
CID 175785601
2-hydroxypropyl 2-methyl-3-prop-2-enoyloxypropanoate
CID 151533065
2-hydroxypropyl prop-2-enoate;3-prop-2-enoyloxypropanoic acid
CID 87645006
2-(1-hydroxyethyl)pentyl prop-2-enoate
CID 152751756
[(2S)-2-hydroxybutyl] prop-2-enoate
CID 141242121
[2-methyl-3-(2-methyl-3-prop-2-enoyloxypropoxy)carbonyloxypropyl] prop-2-enoate
CID 139835678
(2-hydroxy-2-sulfanylethyl) prop-2-enoate
CID 150473785
2-(1-hydroxyethyl)pent-4-enoic acid
CID 18940262
methane;2-prop-2-enoyloxypropyl prop-2-enoate
CID 161351901
[2-hydroxy-3-[(Z)-1-hydroxy-2,3-dimethylbut-1-enoxy]propyl] prop-2-enoate
CID 173498844
2-[2-[2-(2-hydroxypropoxy)propoxy]propoxy]propyl prop-2-enoate
CID 21458421

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(prop-2-enoyloxymethyl)butanoic acid?
The IUPAC name of 3-hydroxy-2-(prop-2-enoyloxymethyl)butanoic acid (CID 174714719) is 3-hydroxy-2-(prop-2-enoyloxymethyl)butanoic acid.
What is the SMILES notation for 3-hydroxy-2-(prop-2-enoyloxymethyl)butanoic acid?
The canonical SMILES for 3-hydroxy-2-(prop-2-enoyloxymethyl)butanoic acid is C=CC(=O)OCC(C(=O)O)C(C)O.
What is the InChIKey of 3-hydroxy-2-(prop-2-enoyloxymethyl)butanoic acid?
The InChIKey is BBOZEOIXNKQIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O5/c1-3-7(10)13-4-6(5(2)9)8(11)12/h3,5-6,9H,1,4H2,2H3,(H,11,12).
What are the key properties of 3-hydroxy-2-(prop-2-enoyloxymethyl)butanoic acid?
3-hydroxy-2-(prop-2-enoyloxymethyl)butanoic acid has a molecular weight of 188.18 g/mol, XLogP of -0.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(prop-2-enoyloxymethyl)butanoic acid is sourced from PubChem (CID 174714719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).