diprop-2-enoyl 2-ethoxy-2-methylbutanedioate

C13H16O7 — CID 174786670

IUPACdiprop-2-enoyl 2-ethoxy-2-methylbutanedioate
SMILESC=CC(=O)OC(=O)CC(C)(OCC)C(=O)OC(=O)C=C
InChIInChI=1S/C13H16O7/c1-5-9(14)19-11(16)8-13(4,18-7-3)12(17)20-10(15)6-2/h5-6H,1-2,7-8H2,3-4H3
InChIKeyIBFFTPKNYNAKCI-UHFFFAOYSA-N
MW284.26 g/mol
LogP0.68
Rot. Bonds7

About diprop-2-enoyl 2-ethoxy-2-methylbutanedioate

diprop-2-enoyl 2-ethoxy-2-methylbutanedioate (PubChem CID 174786670) has the molecular formula C13H16O7 and a molecular weight of 284.26 g/mol. Its IUPAC name is diprop-2-enoyl 2-ethoxy-2-methylbutanedioate.

Molecular Properties

Compound Namediprop-2-enoyl 2-ethoxy-2-methylbutanedioate
PubChem CID174786670
Molecular FormulaC13H16O7
Molecular Weight284.26 g/mol
Exact Mass284.09
IUPAC Namediprop-2-enoyl 2-ethoxy-2-methylbutanedioate
SMILESC=CC(=O)OC(=O)CC(C)(OCC)C(=O)OC(=O)C=C
InChIInChI=1S/C13H16O7/c1-5-9(14)19-11(16)8-13(4,18-7-3)12(17)20-10(15)6-2/h5-6H,1-2,7-8H2,3-4H3
InChIKeyIBFFTPKNYNAKCI-UHFFFAOYSA-N
XLogP0.68
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enoyl 2,2-dimethylpentanoate
CID 164546657
ethyl 2-hydroxy-2-prop-2-enoyloxypropanoate
CID 90238503
ethyl 2-ethoxy-2-methylbutanoate
CID 21285842
diprop-2-enoyl pentanedioate
CID 54164041
[(Z)-1-chloroprop-1-enyl] prop-2-enoate
CID 88621042
prop-2-enoyl 2-butyl-2-ethenylhexanoate
CID 174599974
3-ethoxy-3-methylpent-4-en-2-one
CID 71399854
5-ethoxy-5-methylhept-1-en-4-one
CID 116746804
prop-2-enoyl tetradecanoate
CID 157201572
azane;1-O-methyl 4-O-prop-2-enoyl butanedioate
CID 174803065
sodium;hydride;1-O-methyl 3-O-prop-2-enoyl propanedioate
CID 174802772
ethenamine;ethyl prop-2-enoate
CID 22022699

Frequently Asked Questions

What is the IUPAC name of diprop-2-enoyl 2-ethoxy-2-methylbutanedioate?
The IUPAC name of diprop-2-enoyl 2-ethoxy-2-methylbutanedioate (CID 174786670) is diprop-2-enoyl 2-ethoxy-2-methylbutanedioate.
What is the SMILES notation for diprop-2-enoyl 2-ethoxy-2-methylbutanedioate?
The canonical SMILES for diprop-2-enoyl 2-ethoxy-2-methylbutanedioate is C=CC(=O)OC(=O)CC(C)(OCC)C(=O)OC(=O)C=C.
What is the InChIKey of diprop-2-enoyl 2-ethoxy-2-methylbutanedioate?
The InChIKey is IBFFTPKNYNAKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O7/c1-5-9(14)19-11(16)8-13(4,18-7-3)12(17)20-10(15)6-2/h5-6H,1-2,7-8H2,3-4H3.
What are the key properties of diprop-2-enoyl 2-ethoxy-2-methylbutanedioate?
diprop-2-enoyl 2-ethoxy-2-methylbutanedioate has a molecular weight of 284.26 g/mol, XLogP of 0.68, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diprop-2-enoyl 2-ethoxy-2-methylbutanedioate is sourced from PubChem (CID 174786670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).