2-[2-(1-chloroethenyl)-3-(2-methylprop-2-enoyloxymethyl)oxiran-2-yl]acetic acid

C11H13ClO5 — CID 87913855

IUPAC2-[2-(1-chloroethenyl)-3-(2-methylprop-2-enoyloxymethyl)oxiran-2-yl]acetic acid
SMILESC=C(C)C(=O)OCC1OC1(CC(=O)O)C(=C)Cl
InChIInChI=1S/C11H13ClO5/c1-6(2)10(15)16-5-8-11(17-8,7(3)12)4-9(13)14/h8H,1,3-5H2,2H3,(H,13,14)
InChIKeyHSYVSZIOUDRUDB-UHFFFAOYSA-N
MW260.67 g/mol
LogP1.47
Rot. Bonds6

About 2-[2-(1-chloroethenyl)-3-(2-methylprop-2-enoyloxymethyl)oxiran-2-yl]acetic acid

2-[2-(1-chloroethenyl)-3-(2-methylprop-2-enoyloxymethyl)oxiran-2-yl]acetic acid (PubChem CID 87913855) has the molecular formula C11H13ClO5 and a molecular weight of 260.67 g/mol. Its IUPAC name is 2-[2-(1-chloroethenyl)-3-(2-methylprop-2-enoyloxymethyl)oxiran-2-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(1-chloroethenyl)-3-(2-methylprop-2-enoyloxymethyl)oxiran-2-yl]acetic acid
PubChem CID87913855
Molecular FormulaC11H13ClO5
Molecular Weight260.67 g/mol
Exact Mass260.05
IUPAC Name2-[2-(1-chloroethenyl)-3-(2-methylprop-2-enoyloxymethyl)oxiran-2-yl]acetic acid
SMILESC=C(C)C(=O)OCC1OC1(CC(=O)O)C(=C)Cl
InChIInChI=1S/C11H13ClO5/c1-6(2)10(15)16-5-8-11(17-8,7(3)12)4-9(13)14/h8H,1,3-5H2,2H3,(H,13,14)
InChIKeyHSYVSZIOUDRUDB-UHFFFAOYSA-N
XLogP1.47
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.67
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[3-fluoro-3-(fluoromethyl)oxiran-2-yl]methyl 2-methylprop-2-enoate
CID 141277181
[(2R)-oxiran-2-yl]methyl 2-methylprop-2-enoate
CID 904806
methane;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87151920
formaldehyde;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 159353031
[3,3-difluoro-4-hydroxy-4-methyl-5-(2-methylprop-2-enoyloxymethyl)-2-(trifluoromethyl)oxolan-2-yl] 2-methylpropanoate
CID 59310426
[(1S,2R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 2-methylprop-2-enoate
CID 22826609
[(1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 2-methylprop-2-enoate
CID 122376222
oxiran-2-ylmethyl 2-methylprop-2-enoate;oxosilane
CID 174970981
[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]methyl 2-methylprop-2-enoate
CID 101158689
2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate;phosphoric acid
CID 175461208
(5,5-dimethyloxolan-3-yl)methyl 2-methylprop-2-enoate
CID 163450308
dichlorosilylmethyl 2-methylprop-2-enoate
CID 123971676

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-chloroethenyl)-3-(2-methylprop-2-enoyloxymethyl)oxiran-2-yl]acetic acid?
The IUPAC name of 2-[2-(1-chloroethenyl)-3-(2-methylprop-2-enoyloxymethyl)oxiran-2-yl]acetic acid (CID 87913855) is 2-[2-(1-chloroethenyl)-3-(2-methylprop-2-enoyloxymethyl)oxiran-2-yl]acetic acid.
What is the SMILES notation for 2-[2-(1-chloroethenyl)-3-(2-methylprop-2-enoyloxymethyl)oxiran-2-yl]acetic acid?
The canonical SMILES for 2-[2-(1-chloroethenyl)-3-(2-methylprop-2-enoyloxymethyl)oxiran-2-yl]acetic acid is C=C(C)C(=O)OCC1OC1(CC(=O)O)C(=C)Cl.
What is the InChIKey of 2-[2-(1-chloroethenyl)-3-(2-methylprop-2-enoyloxymethyl)oxiran-2-yl]acetic acid?
The InChIKey is HSYVSZIOUDRUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO5/c1-6(2)10(15)16-5-8-11(17-8,7(3)12)4-9(13)14/h8H,1,3-5H2,2H3,(H,13,14).
What are the key properties of 2-[2-(1-chloroethenyl)-3-(2-methylprop-2-enoyloxymethyl)oxiran-2-yl]acetic acid?
2-[2-(1-chloroethenyl)-3-(2-methylprop-2-enoyloxymethyl)oxiran-2-yl]acetic acid has a molecular weight of 260.67 g/mol, XLogP of 1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-chloroethenyl)-3-(2-methylprop-2-enoyloxymethyl)oxiran-2-yl]acetic acid is sourced from PubChem (CID 87913855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).