ethyl prop-2-enoate;4-methylpent-3-ene-1,2,3-triol

C11H20O5 — CID 87739057

IUPACethyl prop-2-enoate;4-methylpent-3-ene-1,2,3-triol
SMILESC=CC(=O)OCC.CC(C)=C(O)C(O)CO
InChIInChI=1S/C6H12O3.C5H8O2/c1-4(2)6(9)5(8)3-7;1-3-5(6)7-4-2/h5,7-9H,3H2,1-2H3;3H,1,4H2,2H3
InChIKeyWVBXNRQOJHZTDB-UHFFFAOYSA-N
MW232.28 g/mol
LogP0.93
Rot. Bonds4

About ethyl prop-2-enoate;4-methylpent-3-ene-1,2,3-triol

ethyl prop-2-enoate;4-methylpent-3-ene-1,2,3-triol (PubChem CID 87739057) has the molecular formula C11H20O5 and a molecular weight of 232.28 g/mol. Its IUPAC name is ethyl prop-2-enoate;4-methylpent-3-ene-1,2,3-triol.

Molecular Properties

Compound Nameethyl prop-2-enoate;4-methylpent-3-ene-1,2,3-triol
PubChem CID87739057
Molecular FormulaC11H20O5
Molecular Weight232.28 g/mol
Exact Mass232.13
IUPAC Nameethyl prop-2-enoate;4-methylpent-3-ene-1,2,3-triol
SMILESC=CC(=O)OCC.CC(C)=C(O)C(O)CO
InChIInChI=1S/C6H12O3.C5H8O2/c1-4(2)6(9)5(8)3-7;1-3-5(6)7-4-2/h5,7-9H,3H2,1-2H3;3H,1,4H2,2H3
InChIKeyWVBXNRQOJHZTDB-UHFFFAOYSA-N
XLogP0.93
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl prop-2-enoate;4-methylpent-3-ene-1,2,3-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl prop-2-enoate;propane-1,2-diol;prop-2-enoic acid
CID 174768003
acetic acid;ethyl prop-2-enoate;2-methylprop-1-ene
CID 174936944
ethenamine;ethyl prop-2-enoate
CID 22022699
ethyl prop-2-enoate;sulfane
CID 157093783
ethyl prop-2-enoate;hydrochloride
CID 87359594
ethyl prop-2-enoate;hydroiodide
CID 159738872
ethyl acetate;2-hydroxyethyl prop-2-enoate
CID 161101194
ethene;ethyl prop-2-enoate;urea
CID 22098038
CID 159123860
CID 159123860
chloroethene;ethene;ethyl prop-2-enoate
CID 86733401
2-ethoxyprop-2-enoic acid;ethyl prop-2-enoate
CID 174581308
ethyl prop-2-enoate;ethyl(trimethyl)azanium
CID 175893941

Frequently Asked Questions

What is the IUPAC name of ethyl prop-2-enoate;4-methylpent-3-ene-1,2,3-triol?
The IUPAC name of ethyl prop-2-enoate;4-methylpent-3-ene-1,2,3-triol (CID 87739057) is ethyl prop-2-enoate;4-methylpent-3-ene-1,2,3-triol.
What is the SMILES notation for ethyl prop-2-enoate;4-methylpent-3-ene-1,2,3-triol?
The canonical SMILES for ethyl prop-2-enoate;4-methylpent-3-ene-1,2,3-triol is C=CC(=O)OCC.CC(C)=C(O)C(O)CO.
What is the InChIKey of ethyl prop-2-enoate;4-methylpent-3-ene-1,2,3-triol?
The InChIKey is WVBXNRQOJHZTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3.C5H8O2/c1-4(2)6(9)5(8)3-7;1-3-5(6)7-4-2/h5,7-9H,3H2,1-2H3;3H,1,4H2,2H3.
What are the key properties of ethyl prop-2-enoate;4-methylpent-3-ene-1,2,3-triol?
ethyl prop-2-enoate;4-methylpent-3-ene-1,2,3-triol has a molecular weight of 232.28 g/mol, XLogP of 0.93, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl prop-2-enoate;4-methylpent-3-ene-1,2,3-triol is sourced from PubChem (CID 87739057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).