(E)-2-methylbut-2-enoic acid;hydrochloride

C5H9ClO2 — CID 87583281

IUPAC(E)-2-methylbut-2-enoic acid;hydrochloride
SMILESC/C=C(\C)C(=O)O.Cl
InChIInChI=1S/C5H8O2.ClH/c1-3-4(2)5(6)7;/h3H,1-2H3,(H,6,7);1H/b4-3+;
InChIKeyJEQBOGJYTMSRRY-BJILWQEISA-N
MW136.58 g/mol
LogP1.46
Rot. Bonds1

About (E)-2-methylbut-2-enoic acid;hydrochloride

(E)-2-methylbut-2-enoic acid;hydrochloride (PubChem CID 87583281) has the molecular formula C5H9ClO2 and a molecular weight of 136.58 g/mol. Its IUPAC name is (E)-2-methylbut-2-enoic acid;hydrochloride.

Molecular Properties

Compound Name(E)-2-methylbut-2-enoic acid;hydrochloride
PubChem CID87583281
Molecular FormulaC5H9ClO2
Molecular Weight136.58 g/mol
Exact Mass136.03
IUPAC Name(E)-2-methylbut-2-enoic acid;hydrochloride
SMILESC/C=C(\C)C(=O)O.Cl
InChIInChI=1S/C5H8O2.ClH/c1-3-4(2)5(6)7;/h3H,1-2H3,(H,6,7);1H/b4-3+;
InChIKeyJEQBOGJYTMSRRY-BJILWQEISA-N
XLogP1.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.58
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-methylbut-2-enoic acid;yttrium
CID 76824008
2-methylbut-2-enoic acid;silane
CID 173038853
acetic acid;(E)-2-methylbut-2-enoic acid
CID 88739712
N,N-dimethylmethanamine;(E)-2-methylbut-2-enoic acid
CID 173038911
cyclodecane;methanol;2-methylbut-2-enoic acid
CID 174824435
tris(cyclodecane);methanol;2-methylbut-2-enoic acid
CID 174470242
dimethylazanide;methane;(Z)-2-methylbut-2-enoic acid;yttrium
CID 158291307
2-methylbut-2-enoic acid;3-methylbut-2-enoic acid
CID 158806773
2-methylbut-2-enoic acid;pentane-1,5-diol
CID 174259555
2-methylbut-2-enoic acid;terephthalic acid
CID 161452509
2-methylbut-2-enoic acid;2-methylpropane-1,3-diol
CID 174817771
2-methylbut-2-enoic acid;propane-1,2,2-triol
CID 174678464

Frequently Asked Questions

What is the IUPAC name of (E)-2-methylbut-2-enoic acid;hydrochloride?
The IUPAC name of (E)-2-methylbut-2-enoic acid;hydrochloride (CID 87583281) is (E)-2-methylbut-2-enoic acid;hydrochloride.
What is the SMILES notation for (E)-2-methylbut-2-enoic acid;hydrochloride?
The canonical SMILES for (E)-2-methylbut-2-enoic acid;hydrochloride is C/C=C(\C)C(=O)O.Cl.
What is the InChIKey of (E)-2-methylbut-2-enoic acid;hydrochloride?
The InChIKey is JEQBOGJYTMSRRY-BJILWQEISA-N. The full InChI is InChI=1S/C5H8O2.ClH/c1-3-4(2)5(6)7;/h3H,1-2H3,(H,6,7);1H/b4-3+;.
What are the key properties of (E)-2-methylbut-2-enoic acid;hydrochloride?
(E)-2-methylbut-2-enoic acid;hydrochloride has a molecular weight of 136.58 g/mol, XLogP of 1.46, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methylbut-2-enoic acid;hydrochloride is sourced from PubChem (CID 87583281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).