prop-2-enoic acid;hexahydrate

C3H16O8 — CID 172682107

IUPACprop-2-enoic acid;hexahydrate
SMILESC=CC(=O)O.O.O.O.O.O.O
InChIInChI=1S/C3H4O2.6H2O/c1-2-3(4)5;;;;;;/h2H,1H2,(H,4,5);6*1H2
InChIKeyANUWBBBVZWLKCM-UHFFFAOYSA-N
MW180.15 g/mol
LogP-4.69
Rot. Bonds1

About prop-2-enoic acid;hexahydrate

prop-2-enoic acid;hexahydrate (PubChem CID 172682107) has the molecular formula C3H16O8 and a molecular weight of 180.15 g/mol. Its IUPAC name is prop-2-enoic acid;hexahydrate.

Molecular Properties

Compound Nameprop-2-enoic acid;hexahydrate
PubChem CID172682107
Molecular FormulaC3H16O8
Molecular Weight180.15 g/mol
Exact Mass180.08
IUPAC Nameprop-2-enoic acid;hexahydrate
SMILESC=CC(=O)O.O.O.O.O.O.O
InChIInChI=1S/C3H4O2.6H2O/c1-2-3(4)5;;;;;;/h2H,1H2,(H,4,5);6*1H2
InChIKeyANUWBBBVZWLKCM-UHFFFAOYSA-N
XLogP-4.69
TPSA226.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.15
LogP ≤ 5-4.69
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

ethene;prop-2-enoic acid;hydrate
CID 174424399
Acrylic acid potassium salt
CID 87124626
bis(prop-2-enoic acid);hydrochloride
CID 88811054
cerium;bis(prop-2-enoic acid)
CID 169316659
CID 87061462
CID 87061462
iron(2+);prop-2-enoic acid
CID 10290804
prop-2-enoic acid;hydrochloride
CID 22354205
azane;prop-2-enoic acid
CID 173158019
lutetium;tris(prop-2-enoic acid)
CID 168865611
prop-2-enoic acid;pentahydrobromide
CID 172798031
carbamic acid;prop-2-enoic acid;hydrate
CID 174529556
methanol;prop-2-enoic acid
CID 159043362

Frequently Asked Questions

What is the IUPAC name of prop-2-enoic acid;hexahydrate?
The IUPAC name of prop-2-enoic acid;hexahydrate (CID 172682107) is prop-2-enoic acid;hexahydrate.
What is the SMILES notation for prop-2-enoic acid;hexahydrate?
The canonical SMILES for prop-2-enoic acid;hexahydrate is C=CC(=O)O.O.O.O.O.O.O.
What is the InChIKey of prop-2-enoic acid;hexahydrate?
The InChIKey is ANUWBBBVZWLKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4O2.6H2O/c1-2-3(4)5;;;;;;/h2H,1H2,(H,4,5);6*1H2.
What are the key properties of prop-2-enoic acid;hexahydrate?
prop-2-enoic acid;hexahydrate has a molecular weight of 180.15 g/mol, XLogP of -4.69, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enoic acid;hexahydrate is sourced from PubChem (CID 172682107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).