methyl (E)-2-(hydroxymethyl)but-2-enoate

C6H10O3 — CID 14564319

IUPACmethyl (E)-2-(hydroxymethyl)but-2-enoate
SMILESC/C=C(\CO)C(=O)OC
InChIInChI=1S/C6H10O3/c1-3-5(4-7)6(8)9-2/h3,7H,4H2,1-2H3/b5-3+
InChIKeyDBYBUUKUKNOJQU-HWKANZROSA-N
MW130.14 g/mol
LogP0.10
Rot. Bonds2

About methyl (E)-2-(hydroxymethyl)but-2-enoate

methyl (E)-2-(hydroxymethyl)but-2-enoate (PubChem CID 14564319) has the molecular formula C6H10O3 and a molecular weight of 130.14 g/mol. Its IUPAC name is methyl (E)-2-(hydroxymethyl)but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-(hydroxymethyl)but-2-enoate
PubChem CID14564319
Molecular FormulaC6H10O3
Molecular Weight130.14 g/mol
Exact Mass130.06
IUPAC Namemethyl (E)-2-(hydroxymethyl)but-2-enoate
SMILESC/C=C(\CO)C(=O)OC
InChIInChI=1S/C6H10O3/c1-3-5(4-7)6(8)9-2/h3,7H,4H2,1-2H3/b5-3+
InChIKeyDBYBUUKUKNOJQU-HWKANZROSA-N
XLogP0.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.14
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (E)-2-(hydroxymethyl)but-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (E)-3-hydroxy-2-(hydroxymethyl)prop-2-enoate
CID 89152868
methyl 2-(2-aminoethyl)but-2-enoate
CID 57312138
azane;methyl 2-ethylidenepentanoate
CID 175242663
methyl 4-amino-2-ethylidenepentanoate
CID 174726173
methyl (E)-2-[(2-methylpropan-2-yl)oxymethyl]but-2-enoate
CID 11116752
methyl 2-(prop-2-enoxymethyl)but-2-enoate
CID 156786172
[(E)-2-methoxycarbonylbut-2-enyl] (E)-2-ethylbut-2-enoate
CID 59775571
methyl 2-(2-phosphonooxyethyl)but-2-enoate
CID 175436124
dimethyl oxalate
CID 11120
methyl 2-(2-phenylethyl)but-2-enoate
CID 162347431
dimethyl (4Z)-2-acetyl-4-ethylidene-2-methylpentanedioate
CID 15466856
methyl 2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]but-2-enoate
CID 73025701

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-(hydroxymethyl)but-2-enoate?
The IUPAC name of methyl (E)-2-(hydroxymethyl)but-2-enoate (CID 14564319) is methyl (E)-2-(hydroxymethyl)but-2-enoate.
What is the SMILES notation for methyl (E)-2-(hydroxymethyl)but-2-enoate?
The canonical SMILES for methyl (E)-2-(hydroxymethyl)but-2-enoate is C/C=C(\CO)C(=O)OC.
What is the InChIKey of methyl (E)-2-(hydroxymethyl)but-2-enoate?
The InChIKey is DBYBUUKUKNOJQU-HWKANZROSA-N. The full InChI is InChI=1S/C6H10O3/c1-3-5(4-7)6(8)9-2/h3,7H,4H2,1-2H3/b5-3+.
What are the key properties of methyl (E)-2-(hydroxymethyl)but-2-enoate?
methyl (E)-2-(hydroxymethyl)but-2-enoate has a molecular weight of 130.14 g/mol, XLogP of 0.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-(hydroxymethyl)but-2-enoate is sourced from PubChem (CID 14564319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).