methyl but-2-enoate;hydrochloride

C5H9ClO2 — CID 174681562

IUPACmethyl but-2-enoate;hydrochloride
SMILESCC=CC(=O)OC.Cl
InChIInChI=1S/C5H8O2.ClH/c1-3-4-5(6)7-2;/h3-4H,1-2H3;1H
InChIKeyGITXTWNKZIYRTJ-UHFFFAOYSA-N
MW136.58 g/mol
LogP1.16
Rot. Bonds1

About methyl but-2-enoate;hydrochloride

methyl but-2-enoate;hydrochloride (PubChem CID 174681562) has the molecular formula C5H9ClO2 and a molecular weight of 136.58 g/mol. Its IUPAC name is methyl but-2-enoate;hydrochloride.

Molecular Properties

Compound Namemethyl but-2-enoate;hydrochloride
PubChem CID174681562
Molecular FormulaC5H9ClO2
Molecular Weight136.58 g/mol
Exact Mass136.03
IUPAC Namemethyl but-2-enoate;hydrochloride
SMILESCC=CC(=O)OC.Cl
InChIInChI=1S/C5H8O2.ClH/c1-3-4-5(6)7-2;/h3-4H,1-2H3;1H
InChIKeyGITXTWNKZIYRTJ-UHFFFAOYSA-N
XLogP1.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.58
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 160615105
CID 160615105
potassium;hydride;methyl (2E,4E)-hexa-2,4-dienoate
CID 173249378
dimethyl octa-2,4,6-trienedioate
CID 5250542
methyl (E)-but-2-enoate;2-methylcyclobutene-1-carboxylic acid
CID 87486195
but-2-enedioic acid;dimethyl but-2-enedioate
CID 160537834
methyl 4-bromohexa-2,4-dienoate
CID 71325947
methyl (2E,4E)-6-amino-6-oxohexa-2,4-dienoate
CID 15562430
butyl prop-2-enoate;methyl but-2-enoate
CID 87743393
4-O-[(E)-but-2-enyl] 1-O-methyl (Z)-but-2-enedioate
CID 102248901
formamido but-2-enoate
CID 141290762
methyl 2,3-dimethylhexa-2,4-dienoate
CID 72585476
methyl (E)-4-chloro-4-oxobut-2-enoate
CID 6536970

Frequently Asked Questions

What is the IUPAC name of methyl but-2-enoate;hydrochloride?
The IUPAC name of methyl but-2-enoate;hydrochloride (CID 174681562) is methyl but-2-enoate;hydrochloride.
What is the SMILES notation for methyl but-2-enoate;hydrochloride?
The canonical SMILES for methyl but-2-enoate;hydrochloride is CC=CC(=O)OC.Cl.
What is the InChIKey of methyl but-2-enoate;hydrochloride?
The InChIKey is GITXTWNKZIYRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2.ClH/c1-3-4-5(6)7-2;/h3-4H,1-2H3;1H.
What are the key properties of methyl but-2-enoate;hydrochloride?
methyl but-2-enoate;hydrochloride has a molecular weight of 136.58 g/mol, XLogP of 1.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl but-2-enoate;hydrochloride is sourced from PubChem (CID 174681562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).