2-hydroxyethyl (E)-3-(oxiran-2-yloxymethoxy)prop-2-enoate

C8H12O6 — CID 20751114

IUPAC2-hydroxyethyl (E)-3-(oxiran-2-yloxymethoxy)prop-2-enoate
SMILESO=C(/C=C/OCOC1CO1)OCCO
InChIInChI=1S/C8H12O6/c9-2-4-12-7(10)1-3-11-6-14-8-5-13-8/h1,3,8-9H,2,4-6H2/b3-1+
InChIKeyCOKNQWHSPXCJOJ-HNQUOIGGSA-N
MW204.18 g/mol
LogP-0.62
Rot. Bonds7

About 2-hydroxyethyl (E)-3-(oxiran-2-yloxymethoxy)prop-2-enoate

2-hydroxyethyl (E)-3-(oxiran-2-yloxymethoxy)prop-2-enoate (PubChem CID 20751114) has the molecular formula C8H12O6 and a molecular weight of 204.18 g/mol. Its IUPAC name is 2-hydroxyethyl (E)-3-(oxiran-2-yloxymethoxy)prop-2-enoate.

Molecular Properties

Compound Name2-hydroxyethyl (E)-3-(oxiran-2-yloxymethoxy)prop-2-enoate
PubChem CID20751114
Molecular FormulaC8H12O6
Molecular Weight204.18 g/mol
Exact Mass204.06
IUPAC Name2-hydroxyethyl (E)-3-(oxiran-2-yloxymethoxy)prop-2-enoate
SMILESO=C(/C=C/OCOC1CO1)OCCO
InChIInChI=1S/C8H12O6/c9-2-4-12-7(10)1-3-11-6-14-8-5-13-8/h1,3,8-9H,2,4-6H2/b3-1+
InChIKeyCOKNQWHSPXCJOJ-HNQUOIGGSA-N
XLogP-0.62
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 5-0.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

bis(2-hydroxyethyl) (E)-but-2-enedioate
CID 14094562
(Z)-4-(2-hydroxyethoxy)-4-oxobut-2-enoate
CID 59904350
(E)-4-(2-hydroxyethoxy)but-3-en-2-one
CID 13225454
bis[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl] (Z)-but-2-enedioate
CID 87256441
bis[2-(oxiran-2-ylmethoxy)ethyl] (Z)-but-2-enedioate
CID 88755301
tetrakis(2-hydroxyethyl) cyclohexane-1,2,4,5-tetracarboxylate
CID 66984791
butyl 3-butoxyprop-2-enoate
CID 54529096
4-O-(2,2-dimethylpropyl) 1-O-(2-hydroxyethyl) (Z)-but-2-enedioate
CID 88604721
2-hydroxyethyl 2-methyl-3-(oxiran-2-yl)prop-2-enoate
CID 90892829
2-cyanoethyl 3-ethoxyprop-2-enoate
CID 152664001
2-hydroxyethyl (E)-9-hydroxynon-2-enoate
CID 86301644
4-O-(2-hydroxyethyl) 1-O-(oxiran-2-yl) 2,2-dimethylbutanedioate
CID 59710700

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl (E)-3-(oxiran-2-yloxymethoxy)prop-2-enoate?
The IUPAC name of 2-hydroxyethyl (E)-3-(oxiran-2-yloxymethoxy)prop-2-enoate (CID 20751114) is 2-hydroxyethyl (E)-3-(oxiran-2-yloxymethoxy)prop-2-enoate.
What is the SMILES notation for 2-hydroxyethyl (E)-3-(oxiran-2-yloxymethoxy)prop-2-enoate?
The canonical SMILES for 2-hydroxyethyl (E)-3-(oxiran-2-yloxymethoxy)prop-2-enoate is O=C(/C=C/OCOC1CO1)OCCO.
What is the InChIKey of 2-hydroxyethyl (E)-3-(oxiran-2-yloxymethoxy)prop-2-enoate?
The InChIKey is COKNQWHSPXCJOJ-HNQUOIGGSA-N. The full InChI is InChI=1S/C8H12O6/c9-2-4-12-7(10)1-3-11-6-14-8-5-13-8/h1,3,8-9H,2,4-6H2/b3-1+.
What are the key properties of 2-hydroxyethyl (E)-3-(oxiran-2-yloxymethoxy)prop-2-enoate?
2-hydroxyethyl (E)-3-(oxiran-2-yloxymethoxy)prop-2-enoate has a molecular weight of 204.18 g/mol, XLogP of -0.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl (E)-3-(oxiran-2-yloxymethoxy)prop-2-enoate is sourced from PubChem (CID 20751114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).