4-[1,1-di(prop-2-enoyloxy)ethoxy]-4-oxobutanoic acid

C12H14O8 — CID 18539528

IUPAC4-[1,1-di(prop-2-enoyloxy)ethoxy]-4-oxobutanoic acid
SMILESC=CC(=O)OC(C)(OC(=O)C=C)OC(=O)CCC(=O)O
InChIInChI=1S/C12H14O8/c1-4-9(15)18-12(3,19-10(16)5-2)20-11(17)7-6-8(13)14/h4-5H,1-2,6-7H2,3H3,(H,13,14)
InChIKeyLPKICHKKGJZBSD-UHFFFAOYSA-N
MW286.24 g/mol
LogP0.53
Rot. Bonds8

About 4-[1,1-di(prop-2-enoyloxy)ethoxy]-4-oxobutanoic acid

4-[1,1-di(prop-2-enoyloxy)ethoxy]-4-oxobutanoic acid (PubChem CID 18539528) has the molecular formula C12H14O8 and a molecular weight of 286.24 g/mol. Its IUPAC name is 4-[1,1-di(prop-2-enoyloxy)ethoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[1,1-di(prop-2-enoyloxy)ethoxy]-4-oxobutanoic acid
PubChem CID18539528
Molecular FormulaC12H14O8
Molecular Weight286.24 g/mol
Exact Mass286.07
IUPAC Name4-[1,1-di(prop-2-enoyloxy)ethoxy]-4-oxobutanoic acid
SMILESC=CC(=O)OC(C)(OC(=O)C=C)OC(=O)CCC(=O)O
InChIInChI=1S/C12H14O8/c1-4-9(15)18-12(3,19-10(16)5-2)20-11(17)7-6-8(13)14/h4-5H,1-2,6-7H2,3H3,(H,13,14)
InChIKeyLPKICHKKGJZBSD-UHFFFAOYSA-N
XLogP0.53
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1,1-di(prop-2-enoyloxy)ethoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[1,1-di(prop-2-enoyloxy)ethoxy]-4-oxobutanoic acid (CID 18539528) is 4-[1,1-di(prop-2-enoyloxy)ethoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[1,1-di(prop-2-enoyloxy)ethoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[1,1-di(prop-2-enoyloxy)ethoxy]-4-oxobutanoic acid is C=CC(=O)OC(C)(OC(=O)C=C)OC(=O)CCC(=O)O.
What is the InChIKey of 4-[1,1-di(prop-2-enoyloxy)ethoxy]-4-oxobutanoic acid?
The InChIKey is LPKICHKKGJZBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O8/c1-4-9(15)18-12(3,19-10(16)5-2)20-11(17)7-6-8(13)14/h4-5H,1-2,6-7H2,3H3,(H,13,14).
What are the key properties of 4-[1,1-di(prop-2-enoyloxy)ethoxy]-4-oxobutanoic acid?
4-[1,1-di(prop-2-enoyloxy)ethoxy]-4-oxobutanoic acid has a molecular weight of 286.24 g/mol, XLogP of 0.53, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,1-di(prop-2-enoyloxy)ethoxy]-4-oxobutanoic acid is sourced from PubChem (CID 18539528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).