diethyl 2-acetyloxy-3-methylidenebutanedioate

C11H16O6 — CID 86097549

IUPACdiethyl 2-acetyloxy-3-methylidenebutanedioate
SMILESC=C(C(=O)OCC)C(OC(C)=O)C(=O)OCC
InChIInChI=1S/C11H16O6/c1-5-15-10(13)7(3)9(17-8(4)12)11(14)16-6-2/h9H,3,5-6H2,1-2,4H3
InChIKeyMMGYOBOKGMDGMO-UHFFFAOYSA-N
MW244.24 g/mol
LogP0.60
Rot. Bonds6

About diethyl 2-acetyloxy-3-methylidenebutanedioate

diethyl 2-acetyloxy-3-methylidenebutanedioate (PubChem CID 86097549) has the molecular formula C11H16O6 and a molecular weight of 244.24 g/mol. Its IUPAC name is diethyl 2-acetyloxy-3-methylidenebutanedioate.

Molecular Properties

Compound Namediethyl 2-acetyloxy-3-methylidenebutanedioate
PubChem CID86097549
Molecular FormulaC11H16O6
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Namediethyl 2-acetyloxy-3-methylidenebutanedioate
SMILESC=C(C(=O)OCC)C(OC(C)=O)C(=O)OCC
InChIInChI=1S/C11H16O6/c1-5-15-10(13)7(3)9(17-8(4)12)11(14)16-6-2/h9H,3,5-6H2,1-2,4H3
InChIKeyMMGYOBOKGMDGMO-UHFFFAOYSA-N
XLogP0.60
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (3S)-3-hydroxy-2-methylidenebutanoate
CID 11094746
ethyl 2-methylprop-2-enoate
CID 130475774
diethyl 2-hydrazinyl-3-methylidenebutanedioate
CID 88639814
ethyl 2-methylprop-2-enoate;phosphane
CID 159151613
ethane;bis(ethyl 2-methylprop-2-enoate)
CID 146295289
sodium ethyl 2-methylprop-2-enoate
CID 23346885
ethyl 2-methylprop-2-enoate;methane
CID 159235789
ethyl 2-[acetyloxy-(3-methylphenyl)methyl]prop-2-enoate
CID 102172343
ethyl 3-acetyloxy-2-methylidene-5-phenylpentanoate
CID 102149568
ethyl 2-[acetyloxy-(2-bromophenyl)methyl]prop-2-enoate
CID 23649686
diethyl oxalate;ethyl acetate
CID 160900883
sodium;ethyl 2-methylprop-2-enoate;hydride
CID 173442862

Frequently Asked Questions

What is the IUPAC name of diethyl 2-acetyloxy-3-methylidenebutanedioate?
The IUPAC name of diethyl 2-acetyloxy-3-methylidenebutanedioate (CID 86097549) is diethyl 2-acetyloxy-3-methylidenebutanedioate.
What is the SMILES notation for diethyl 2-acetyloxy-3-methylidenebutanedioate?
The canonical SMILES for diethyl 2-acetyloxy-3-methylidenebutanedioate is C=C(C(=O)OCC)C(OC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-acetyloxy-3-methylidenebutanedioate?
The InChIKey is MMGYOBOKGMDGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O6/c1-5-15-10(13)7(3)9(17-8(4)12)11(14)16-6-2/h9H,3,5-6H2,1-2,4H3.
What are the key properties of diethyl 2-acetyloxy-3-methylidenebutanedioate?
diethyl 2-acetyloxy-3-methylidenebutanedioate has a molecular weight of 244.24 g/mol, XLogP of 0.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetyloxy-3-methylidenebutanedioate is sourced from PubChem (CID 86097549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).