hydroxymethyl prop-2-enoate;hydrate

C4H8O4 — CID 88522890

IUPAChydroxymethyl prop-2-enoate;hydrate
SMILESC=CC(=O)OCO.O
InChIInChI=1S/C4H6O3.H2O/c1-2-4(6)7-3-5;/h2,5H,1,3H2;1H2
InChIKeyBCEQURFGAQXDRY-UHFFFAOYSA-N
MW120.10 g/mol
LogP-1.16
Rot. Bonds2

About hydroxymethyl prop-2-enoate;hydrate

hydroxymethyl prop-2-enoate;hydrate (PubChem CID 88522890) has the molecular formula C4H8O4 and a molecular weight of 120.10 g/mol. Its IUPAC name is hydroxymethyl prop-2-enoate;hydrate.

Molecular Properties

Compound Namehydroxymethyl prop-2-enoate;hydrate
PubChem CID88522890
Molecular FormulaC4H8O4
Molecular Weight120.10 g/mol
Exact Mass120.04
IUPAC Namehydroxymethyl prop-2-enoate;hydrate
SMILESC=CC(=O)OCO.O
InChIInChI=1S/C4H6O3.H2O/c1-2-4(6)7-3-5;/h2,5H,1,3H2;1H2
InChIKeyBCEQURFGAQXDRY-UHFFFAOYSA-N
XLogP-1.16
TPSA78.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.10
LogP ≤ 5-1.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis(2-amino-2-(hydroxymethyl)propane-1,3-diol);hydroxymethyl prop-2-enoate;propane
CID 173172748
hexakis(hydroxymethyl 2-methylprop-2-enoate);hexakis(hydroxymethyl prop-2-enoate);methane
CID 160775085
[bis(prop-2-enoyloxymethyl)amino]methyl prop-2-enoate
CID 58984040
ethane-1,2-diol;prop-2-enoyloxymethyl prop-2-enoate
CID 138520908
2-prop-2-enoyloxyethyl prop-2-enoate;zinc
CID 88622091
methane;prop-2-enyl prop-2-enoate
CID 87568259
2-hydroxyethyl prop-2-enoate;prop-2-enenitrile
CID 87740530
6-(hydroxymethoxy)hexyl prop-2-enoate
CID 130426274
2-aminoethanol;2-hydroxyethyl prop-2-enoate
CID 158127048
2-hydroxyethyl prop-2-enoate;hexakis(prop-1-ene)
CID 173070225
4-prop-2-enoyloxybut-2-ynyl prop-2-enoate
CID 11030671
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375

Frequently Asked Questions

What is the IUPAC name of hydroxymethyl prop-2-enoate;hydrate?
The IUPAC name of hydroxymethyl prop-2-enoate;hydrate (CID 88522890) is hydroxymethyl prop-2-enoate;hydrate.
What is the SMILES notation for hydroxymethyl prop-2-enoate;hydrate?
The canonical SMILES for hydroxymethyl prop-2-enoate;hydrate is C=CC(=O)OCO.O.
What is the InChIKey of hydroxymethyl prop-2-enoate;hydrate?
The InChIKey is BCEQURFGAQXDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O3.H2O/c1-2-4(6)7-3-5;/h2,5H,1,3H2;1H2.
What are the key properties of hydroxymethyl prop-2-enoate;hydrate?
hydroxymethyl prop-2-enoate;hydrate has a molecular weight of 120.10 g/mol, XLogP of -1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxymethyl prop-2-enoate;hydrate is sourced from PubChem (CID 88522890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).