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

C7H12O3 — CID 15372256

IUPACethyl (E)-2-(hydroxymethyl)but-2-enoate
SMILESC/C=C(\CO)C(=O)OCC
InChIInChI=1S/C7H12O3/c1-3-6(5-8)7(9)10-4-2/h3,8H,4-5H2,1-2H3/b6-3+
InChIKeyKUYMKSKWBTWELN-ZZXKWVIFSA-N
MW144.17 g/mol
LogP0.49
Rot. Bonds3

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

ethyl (E)-2-(hydroxymethyl)but-2-enoate (PubChem CID 15372256) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is ethyl (E)-2-(hydroxymethyl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-(hydroxymethyl)but-2-enoate
PubChem CID15372256
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Nameethyl (E)-2-(hydroxymethyl)but-2-enoate
SMILESC/C=C(\CO)C(=O)OCC
InChIInChI=1S/C7H12O3/c1-3-6(5-8)7(9)10-4-2/h3,8H,4-5H2,1-2H3/b6-3+
InChIKeyKUYMKSKWBTWELN-ZZXKWVIFSA-N
XLogP0.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-(hydroxymethyl)prop-2-enoate
CID 11815329
ethyl (2E)-4-hydroxy-3-methylbut-2-enoate
CID 5995953
4-(Hydroxymethyl)-2,5-dihydrofuran-2-one
CID 157706
Ethyl 2-(hydroxymethyl)-2-propenoate
CID 24827
methyl (E)-4-hydroxy-2-[[(E)-2-(hydroxymethyl)but-2-enoyl]oxymethyl]but-2-enoate
CID 162667640
2-Butenoic acid, 2-methyl-, 2-carboxy-2-butenyl ester, (Z,Z)-
CID 6440421
t-Butyl hydroxymethylacrylate
CID 10329532
3-[(2-Methylprop-2-enoyl)oxy]propanoic acid
CID 14496498
Methyl 2,5-dihydrofuran-3-carboxylate
CID 45116477
2,5-Dihydrofuran-3-carboxylic acid
CID 55302555
5-oxo-2H-furan-3-carboxylic acid
CID 290511
3-(Hydroxymethyl)furan-2(5H)-one
CID 10464328

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-(hydroxymethyl)but-2-enoate?
The IUPAC name of ethyl (E)-2-(hydroxymethyl)but-2-enoate (CID 15372256) is ethyl (E)-2-(hydroxymethyl)but-2-enoate.
What is the SMILES notation for ethyl (E)-2-(hydroxymethyl)but-2-enoate?
The canonical SMILES for ethyl (E)-2-(hydroxymethyl)but-2-enoate is C/C=C(\CO)C(=O)OCC.
What is the InChIKey of ethyl (E)-2-(hydroxymethyl)but-2-enoate?
The InChIKey is KUYMKSKWBTWELN-ZZXKWVIFSA-N. The full InChI is InChI=1S/C7H12O3/c1-3-6(5-8)7(9)10-4-2/h3,8H,4-5H2,1-2H3/b6-3+.
What are the key properties of ethyl (E)-2-(hydroxymethyl)but-2-enoate?
ethyl (E)-2-(hydroxymethyl)but-2-enoate has a molecular weight of 144.17 g/mol, XLogP of 0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-(hydroxymethyl)but-2-enoate is sourced from PubChem (CID 15372256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).