acetyl prop-2-enoate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol

C11H20O6 — CID 175291581

IUPACacetyl prop-2-enoate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
SMILESC=CC(=O)OC(C)=O.CCC(CO)(CO)CO
InChIInChI=1S/C6H14O3.C5H6O3/c1-2-6(3-7,4-8)5-9;1-3-5(7)8-4(2)6/h7-9H,2-5H2,1H3;3H,1H2,2H3
InChIKeyWPSHLLGSMSZTEU-UHFFFAOYSA-N
MW248.27 g/mol
LogP-0.38
Rot. Bonds5

About acetyl prop-2-enoate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol

acetyl prop-2-enoate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 175291581) has the molecular formula C11H20O6 and a molecular weight of 248.27 g/mol. Its IUPAC name is acetyl prop-2-enoate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Nameacetyl prop-2-enoate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
PubChem CID175291581
Molecular FormulaC11H20O6
Molecular Weight248.27 g/mol
Exact Mass248.13
IUPAC Nameacetyl prop-2-enoate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
SMILESC=CC(=O)OC(C)=O.CCC(CO)(CO)CO
InChIInChI=1S/C6H14O3.C5H6O3/c1-2-6(3-7,4-8)5-9;1-3-5(7)8-4(2)6/h7-9H,2-5H2,1H3;3H,1H2,2H3
InChIKeyWPSHLLGSMSZTEU-UHFFFAOYSA-N
XLogP-0.38
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 5-0.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-2-(hydroxymethyl)propane-1,3-diol;sulfanyl prop-2-enoate
CID 159255041
acetyl prop-2-enoate;ethene
CID 157340658
acetic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;bis(prop-2-enoic acid)
CID 159422742
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;oxaldehydic acid;prop-2-enoic acid
CID 175462239
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid);tris(prop-2-enoic acid)
CID 174796089
acetic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 71338644
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propanedioic acid;prop-2-enoic acid
CID 88722813
2,2-dimethylbutane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid);tris(prop-2-enoic acid)
CID 159095327
acetic acid;acetyl acetate;acetyl prop-2-enoate;prop-2-enoic acid;prop-2-enoyl prop-2-enoate
CID 174719964
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;prop-1-ene;hydrate
CID 174496072
ethene;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 88683214
2,2-bis(hydroxymethyl)propane-1,3-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;bis(2-methylprop-2-enoic acid)
CID 173221405

Frequently Asked Questions

What is the IUPAC name of acetyl prop-2-enoate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of acetyl prop-2-enoate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol (CID 175291581) is acetyl prop-2-enoate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for acetyl prop-2-enoate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for acetyl prop-2-enoate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol is C=CC(=O)OC(C)=O.CCC(CO)(CO)CO.
What is the InChIKey of acetyl prop-2-enoate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is WPSHLLGSMSZTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3.C5H6O3/c1-2-6(3-7,4-8)5-9;1-3-5(7)8-4(2)6/h7-9H,2-5H2,1H3;3H,1H2,2H3.
What are the key properties of acetyl prop-2-enoate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol?
acetyl prop-2-enoate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 248.27 g/mol, XLogP of -0.38, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl prop-2-enoate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 175291581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).