2-methylprop-2-enoic acid;hydrate

C4H8O3 — CID 22995068

IUPAC2-methylprop-2-enoic acid;hydrate
SMILESC=C(C)C(=O)O.O
InChIInChI=1S/C4H6O2.H2O/c1-3(2)4(5)6;/h1H2,2H3,(H,5,6);1H2
InChIKeyCHQZVBKYAOZKMB-UHFFFAOYSA-N
MW104.10 g/mol
LogP-0.18
Rot. Bonds1

About 2-methylprop-2-enoic acid;hydrate

2-methylprop-2-enoic acid;hydrate (PubChem CID 22995068) has the molecular formula C4H8O3 and a molecular weight of 104.10 g/mol. Its IUPAC name is 2-methylprop-2-enoic acid;hydrate.

Molecular Properties

Compound Name2-methylprop-2-enoic acid;hydrate
PubChem CID22995068
Molecular FormulaC4H8O3
Molecular Weight104.10 g/mol
Exact Mass104.05
IUPAC Name2-methylprop-2-enoic acid;hydrate
SMILESC=C(C)C(=O)O.O
InChIInChI=1S/C4H6O2.H2O/c1-3(2)4(5)6;/h1H2,2H3,(H,5,6);1H2
InChIKeyCHQZVBKYAOZKMB-UHFFFAOYSA-N
XLogP-0.18
TPSA68.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.10
LogP ≤ 5-0.18
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

Methacrylic Acid
CID 4093
Tiglic acid
CID 125468
2,3-Dimethylacrylic acid, (Z)-
CID 643915
2-Ethylacrylic acid
CID 19166
2-Butenoic acid, 2-methyl-
CID 6656
Zinc, hydroxy(2-methyl-2-propenoato-kappaO)-
CID 113239
2-Methylprop-2-enoic acid;propane-1,3-diol
CID 16212971
Volan
CID 155926059
Yttrium methacrylate
CID 102601284
Copper II methacrylate,monohydrate
CID 102601747
Ethene;2-methylprop-2-enoic acid
CID 168263
Acrylic acid methacrylic acid
CID 11600707

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enoic acid;hydrate?
The IUPAC name of 2-methylprop-2-enoic acid;hydrate (CID 22995068) is 2-methylprop-2-enoic acid;hydrate.
What is the SMILES notation for 2-methylprop-2-enoic acid;hydrate?
The canonical SMILES for 2-methylprop-2-enoic acid;hydrate is C=C(C)C(=O)O.O.
What is the InChIKey of 2-methylprop-2-enoic acid;hydrate?
The InChIKey is CHQZVBKYAOZKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O2.H2O/c1-3(2)4(5)6;/h1H2,2H3,(H,5,6);1H2.
What are the key properties of 2-methylprop-2-enoic acid;hydrate?
2-methylprop-2-enoic acid;hydrate has a molecular weight of 104.10 g/mol, XLogP of -0.18, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enoic acid;hydrate is sourced from PubChem (CID 22995068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).