3-[1,1-bis(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropanoic acid

C13H16O8 — CID 18539506

IUPAC3-[1,1-bis(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropanoic acid
SMILESC=C(C)C(=O)OC(C)(OC(=O)CC(=O)O)OC(=O)C(=C)C
InChIInChI=1S/C13H16O8/c1-7(2)11(17)20-13(5,21-12(18)8(3)4)19-10(16)6-9(14)15/h1,3,6H2,2,4-5H3,(H,14,15)
InChIKeyMMHKDAUOFDGMSF-UHFFFAOYSA-N
MW300.26 g/mol
LogP0.92
Rot. Bonds7

About 3-[1,1-bis(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropanoic acid

3-[1,1-bis(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropanoic acid (PubChem CID 18539506) has the molecular formula C13H16O8 and a molecular weight of 300.26 g/mol. Its IUPAC name is 3-[1,1-bis(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[1,1-bis(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropanoic acid
PubChem CID18539506
Molecular FormulaC13H16O8
Molecular Weight300.26 g/mol
Exact Mass300.08
IUPAC Name3-[1,1-bis(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropanoic acid
SMILESC=C(C)C(=O)OC(C)(OC(=O)CC(=O)O)OC(=O)C(=C)C
InChIInChI=1S/C13H16O8/c1-7(2)11(17)20-13(5,21-12(18)8(3)4)19-10(16)6-9(14)15/h1,3,6H2,2,4-5H3,(H,14,15)
InChIKeyMMHKDAUOFDGMSF-UHFFFAOYSA-N
XLogP0.92
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[1,1-bis(2-methylprop-2-enoyloxy)ethoxy]-4-oxobut-2-enoic acid
CID 18539493
1,1-dihydroxyethyl 2-methylprop-2-enoate
CID 54314895
12-[2-(2-methylprop-2-enoyloxy)propan-2-yloxy]-12-oxododecanoic acid
CID 155658730
3-(3-methylpentan-3-yloxy)-3-oxopropanoic acid
CID 54570374
2-hydrazinylpropan-2-yl 2-methylprop-2-enoate
CID 163490890
lithium;potassium;hydride;3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 174967926
methyl-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-oxophosphanium
CID 59049083
[2,6-dimethyl-6-(2-methylprop-2-enoyloxy)-4-oxoheptan-2-yl] 2-methylprop-2-enoate
CID 139852007
2,2,4-trimethyl-4-(2-methylprop-2-enoyloxy)pentanoic acid
CID 88579591
2-ethoxybutan-2-yl 2-methylprop-2-enoate
CID 175455949
3-[2-[3-(2-methylprop-2-enoyloxy)-1-adamantyl]propan-2-yloxy]-3-oxopropanoic acid
CID 156682356
bis(2,2,3,4,4-pentamethylpentan-3-yl) propanedioate
CID 175441685

Frequently Asked Questions

What is the IUPAC name of 3-[1,1-bis(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropanoic acid?
The IUPAC name of 3-[1,1-bis(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropanoic acid (CID 18539506) is 3-[1,1-bis(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropanoic acid.
What is the SMILES notation for 3-[1,1-bis(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropanoic acid?
The canonical SMILES for 3-[1,1-bis(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropanoic acid is C=C(C)C(=O)OC(C)(OC(=O)CC(=O)O)OC(=O)C(=C)C.
What is the InChIKey of 3-[1,1-bis(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropanoic acid?
The InChIKey is MMHKDAUOFDGMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O8/c1-7(2)11(17)20-13(5,21-12(18)8(3)4)19-10(16)6-9(14)15/h1,3,6H2,2,4-5H3,(H,14,15).
What are the key properties of 3-[1,1-bis(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropanoic acid?
3-[1,1-bis(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropanoic acid has a molecular weight of 300.26 g/mol, XLogP of 0.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,1-bis(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropanoic acid is sourced from PubChem (CID 18539506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).