bis(prop-2-enoic acid);hydrochloride

C6H9ClO4 — CID 88811054

IUPACbis(prop-2-enoic acid);hydrochloride
SMILESC=CC(=O)O.C=CC(=O)O.Cl
InChIInChI=1S/2C3H4O2.ClH/c2*1-2-3(4)5;/h2*2H,1H2,(H,4,5);1H
InChIKeyMLZOBPOUYKFJSN-UHFFFAOYSA-N
MW180.59 g/mol
LogP0.94
Rot. Bonds2

About bis(prop-2-enoic acid);hydrochloride

bis(prop-2-enoic acid);hydrochloride (PubChem CID 88811054) has the molecular formula C6H9ClO4 and a molecular weight of 180.59 g/mol. Its IUPAC name is bis(prop-2-enoic acid);hydrochloride.

Molecular Properties

Compound Namebis(prop-2-enoic acid);hydrochloride
PubChem CID88811054
Molecular FormulaC6H9ClO4
Molecular Weight180.59 g/mol
Exact Mass180.02
IUPAC Namebis(prop-2-enoic acid);hydrochloride
SMILESC=CC(=O)O.C=CC(=O)O.Cl
InChIInChI=1S/2C3H4O2.ClH/c2*1-2-3(4)5;/h2*2H,1H2,(H,4,5);1H
InChIKeyMLZOBPOUYKFJSN-UHFFFAOYSA-N
XLogP0.94
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.59
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enoic acid;hydrochloride
CID 22354205
Acrylic acid potassium salt
CID 87124626
CID 87061462
CID 87061462
iron(2+);prop-2-enoic acid
CID 10290804
cerium;bis(prop-2-enoic acid)
CID 169316659
azane;prop-2-enoic acid
CID 173158019
prop-2-enoic acid;hexahydrate
CID 172682107
lutetium;tris(prop-2-enoic acid)
CID 168865611
prop-2-enoic acid;pentahydrobromide
CID 172798031
methylalumane;tris(prop-2-enoic acid);hydrochloride
CID 173359829
methanol;prop-2-enoic acid
CID 159043362
calcium;prop-2-enoic acid;dichloride
CID 172857747

Frequently Asked Questions

What is the IUPAC name of bis(prop-2-enoic acid);hydrochloride?
The IUPAC name of bis(prop-2-enoic acid);hydrochloride (CID 88811054) is bis(prop-2-enoic acid);hydrochloride.
What is the SMILES notation for bis(prop-2-enoic acid);hydrochloride?
The canonical SMILES for bis(prop-2-enoic acid);hydrochloride is C=CC(=O)O.C=CC(=O)O.Cl.
What is the InChIKey of bis(prop-2-enoic acid);hydrochloride?
The InChIKey is MLZOBPOUYKFJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H4O2.ClH/c2*1-2-3(4)5;/h2*2H,1H2,(H,4,5);1H.
What are the key properties of bis(prop-2-enoic acid);hydrochloride?
bis(prop-2-enoic acid);hydrochloride has a molecular weight of 180.59 g/mol, XLogP of 0.94, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enoic acid);hydrochloride is sourced from PubChem (CID 88811054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).