2-(2-prop-2-enoyloxyethoxymethyl)propanedioic acid

C9H12O7 — CID 172861993

IUPAC2-(2-prop-2-enoyloxyethoxymethyl)propanedioic acid
SMILESC=CC(=O)OCCOCC(C(=O)O)C(=O)O
InChIInChI=1S/C9H12O7/c1-2-7(10)16-4-3-15-5-6(8(11)12)9(13)14/h2,6H,1,3-5H2,(H,11,12)(H,13,14)
InChIKeyZLYYETPOTOZKDH-UHFFFAOYSA-N
MW232.19 g/mol
LogP-0.48
Rot. Bonds8

About 2-(2-prop-2-enoyloxyethoxymethyl)propanedioic acid

2-(2-prop-2-enoyloxyethoxymethyl)propanedioic acid (PubChem CID 172861993) has the molecular formula C9H12O7 and a molecular weight of 232.19 g/mol. Its IUPAC name is 2-(2-prop-2-enoyloxyethoxymethyl)propanedioic acid.

Molecular Properties

Compound Name2-(2-prop-2-enoyloxyethoxymethyl)propanedioic acid
PubChem CID172861993
Molecular FormulaC9H12O7
Molecular Weight232.19 g/mol
Exact Mass232.06
IUPAC Name2-(2-prop-2-enoyloxyethoxymethyl)propanedioic acid
SMILESC=CC(=O)OCCOCC(C(=O)O)C(=O)O
InChIInChI=1S/C9H12O7/c1-2-7(10)16-4-3-15-5-6(8(11)12)9(13)14/h2,6H,1,3-5H2,(H,11,12)(H,13,14)
InChIKeyZLYYETPOTOZKDH-UHFFFAOYSA-N
XLogP-0.48
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.19
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-aminopropoxy)ethyl prop-2-enoate
CID 54040503
2-[2-(hydroxymethyl)-3-(2-prop-2-enoyloxyethoxy)propoxy]ethyl prop-2-enoate
CID 89425808
2-(2-bromopropoxy)ethyl prop-2-enoate
CID 57007921
2-[2,2-bis(ethenoxy)ethoxy]ethyl prop-2-enoate
CID 176551024
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-enoyloxyethylperoxy)ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]ethyl prop-2-enoate
CID 135130326
2-(2-hydroperoxypropoxy)ethyl prop-2-enoate
CID 118433563
2-prop-2-enoyloxyethyl prop-2-enoate;zinc
CID 88622091
bis(prop-1-ene);2-[2-(2-prop-2-enoyloxyethoxy)propoxy]ethyl prop-2-enoate
CID 118062251
2-[2-[2-(2-prop-2-enoyloxyethoxy)propoxy]propoxy]ethyl prop-2-enoate
CID 154586565
2-[2-[2-[6-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]hexoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 101134249
3-(2-prop-2-enoyloxyethoxymethoxy)propanoic acid
CID 20793408
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 102203586

Frequently Asked Questions

What is the IUPAC name of 2-(2-prop-2-enoyloxyethoxymethyl)propanedioic acid?
The IUPAC name of 2-(2-prop-2-enoyloxyethoxymethyl)propanedioic acid (CID 172861993) is 2-(2-prop-2-enoyloxyethoxymethyl)propanedioic acid.
What is the SMILES notation for 2-(2-prop-2-enoyloxyethoxymethyl)propanedioic acid?
The canonical SMILES for 2-(2-prop-2-enoyloxyethoxymethyl)propanedioic acid is C=CC(=O)OCCOCC(C(=O)O)C(=O)O.
What is the InChIKey of 2-(2-prop-2-enoyloxyethoxymethyl)propanedioic acid?
The InChIKey is ZLYYETPOTOZKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O7/c1-2-7(10)16-4-3-15-5-6(8(11)12)9(13)14/h2,6H,1,3-5H2,(H,11,12)(H,13,14).
What are the key properties of 2-(2-prop-2-enoyloxyethoxymethyl)propanedioic acid?
2-(2-prop-2-enoyloxyethoxymethyl)propanedioic acid has a molecular weight of 232.19 g/mol, XLogP of -0.48, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-prop-2-enoyloxyethoxymethyl)propanedioic acid is sourced from PubChem (CID 172861993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).