2-but-3-en-2-yloxy-2-hydroxypropanoic acid

C7H12O4 — CID 175010207

IUPAC2-but-3-en-2-yloxy-2-hydroxypropanoic acid
SMILESC=CC(C)OC(C)(O)C(=O)O
InChIInChI=1S/C7H12O4/c1-4-5(2)11-7(3,10)6(8)9/h4-5,10H,1H2,2-3H3,(H,8,9)
InChIKeyNZDBCIACIQMDQY-UHFFFAOYSA-N
MW160.17 g/mol
LogP0.37
Rot. Bonds4

About 2-but-3-en-2-yloxy-2-hydroxypropanoic acid

2-but-3-en-2-yloxy-2-hydroxypropanoic acid (PubChem CID 175010207) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is 2-but-3-en-2-yloxy-2-hydroxypropanoic acid.

Molecular Properties

Compound Name2-but-3-en-2-yloxy-2-hydroxypropanoic acid
PubChem CID175010207
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name2-but-3-en-2-yloxy-2-hydroxypropanoic acid
SMILESC=CC(C)OC(C)(O)C(=O)O
InChIInChI=1S/C7H12O4/c1-4-5(2)11-7(3,10)6(8)9/h4-5,10H,1H2,2-3H3,(H,8,9)
InChIKeyNZDBCIACIQMDQY-UHFFFAOYSA-N
XLogP0.37
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-but-3-en-2-yloxy-2-methylpropanoic acid
CID 146545300
(2R,3S)-2-hydroxy-2,3-dimethylpent-4-enoic acid
CID 13026554
(2R,3R)-2-hydroxy-2,3-dimethylpent-4-enoic acid
CID 13026555
sodium;hydride;2-hydroxy-2-prop-2-enoyloxypropanoic acid
CID 174879877
2-[but-3-en-2-yl(methyl)amino]-2-methylpropanoic acid
CID 62819782
[(2R)-but-3-en-2-yl] acetate
CID 11378468
2,3-dimethyl-2-(methylcarbamoyl)pent-4-enoic acid
CID 114900087
(2S)-2-hydroxy-2-methylbut-3-enoic acid
CID 11205735
but-3-en-2-yl 2-methylprop-2-enoate;carbonic acid
CID 175587057
ethane-1,1,1-triol;tris(prop-2-enoic acid)
CID 159443056
3-fluoro-2,2-dimethylpent-4-enoic acid
CID 55302929
2-propan-2-yloxybut-3-enoic acid
CID 14067221

Frequently Asked Questions

What is the IUPAC name of 2-but-3-en-2-yloxy-2-hydroxypropanoic acid?
The IUPAC name of 2-but-3-en-2-yloxy-2-hydroxypropanoic acid (CID 175010207) is 2-but-3-en-2-yloxy-2-hydroxypropanoic acid.
What is the SMILES notation for 2-but-3-en-2-yloxy-2-hydroxypropanoic acid?
The canonical SMILES for 2-but-3-en-2-yloxy-2-hydroxypropanoic acid is C=CC(C)OC(C)(O)C(=O)O.
What is the InChIKey of 2-but-3-en-2-yloxy-2-hydroxypropanoic acid?
The InChIKey is NZDBCIACIQMDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4/c1-4-5(2)11-7(3,10)6(8)9/h4-5,10H,1H2,2-3H3,(H,8,9).
What are the key properties of 2-but-3-en-2-yloxy-2-hydroxypropanoic acid?
2-but-3-en-2-yloxy-2-hydroxypropanoic acid has a molecular weight of 160.17 g/mol, XLogP of 0.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-en-2-yloxy-2-hydroxypropanoic acid is sourced from PubChem (CID 175010207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).