methyl 3-hydroxybut-2-enoate

C5H8O3 — CID 54691070

IUPACmethyl 3-hydroxybut-2-enoate
SMILESCOC(=O)C=C(C)O
InChIInChI=1S/C5H8O3/c1-4(6)3-5(7)8-2/h3,6H,1-2H3
InChIKeyDHVOJYDALVUWPZ-UHFFFAOYSA-N
MW116.12 g/mol
LogP0.62
Rot. Bonds1

About methyl 3-hydroxybut-2-enoate

methyl 3-hydroxybut-2-enoate (PubChem CID 54691070) has the molecular formula C5H8O3 and a molecular weight of 116.12 g/mol. Its IUPAC name is methyl 3-hydroxybut-2-enoate.

Molecular Properties

Compound Namemethyl 3-hydroxybut-2-enoate
PubChem CID54691070
Molecular FormulaC5H8O3
Molecular Weight116.12 g/mol
Exact Mass116.05
IUPAC Namemethyl 3-hydroxybut-2-enoate
SMILESCOC(=O)C=C(C)O
InChIInChI=1S/C5H8O3/c1-4(6)3-5(7)8-2/h3,6H,1-2H3
InChIKeyDHVOJYDALVUWPZ-UHFFFAOYSA-N
XLogP0.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.12
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tris(methyl 3-hydroxybut-2-enoate);propan-1-ol;titanium
CID 176729444
methyl 3-hydroxybut-2-enoate;tris(propan-1-ol);titanium
CID 176729452
methyl 3-hydroxy-3-methoxyprop-2-enoate
CID 610944
methyl (Z)-3-trimethylsilylbut-2-enoate
CID 175176259
methyl (E)-3-(ethylamino)but-2-enoate
CID 22895227
methyl (Z)-3-methylpent-2-enoate
CID 12524083
dimethyl 2-methylbut-2-enedioate
CID 12045
methyl (E)-3-methyl-4-oxobut-2-enoate
CID 10953519
tris((Z)-4-hydroxypent-3-en-2-one);ruthenium
CID 5364023
azane;dimethyl (E)-2-methylbut-2-enedioate
CID 139366978
methyl (2E)-3,4-dimethylpenta-2,4-dienoate
CID 12685430
methyl (Z)-3-hydroxy-4,4-dimethylpent-2-enoate
CID 54675983

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxybut-2-enoate?
The IUPAC name of methyl 3-hydroxybut-2-enoate (CID 54691070) is methyl 3-hydroxybut-2-enoate.
What is the SMILES notation for methyl 3-hydroxybut-2-enoate?
The canonical SMILES for methyl 3-hydroxybut-2-enoate is COC(=O)C=C(C)O.
What is the InChIKey of methyl 3-hydroxybut-2-enoate?
The InChIKey is DHVOJYDALVUWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O3/c1-4(6)3-5(7)8-2/h3,6H,1-2H3.
What are the key properties of methyl 3-hydroxybut-2-enoate?
methyl 3-hydroxybut-2-enoate has a molecular weight of 116.12 g/mol, XLogP of 0.62, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxybut-2-enoate is sourced from PubChem (CID 54691070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).