diethyl 2-[(3S)-3-acetyloxy-2-oxobutylidene]propanedioate

C13H18O7 — CID 10827049

IUPACdiethyl 2-[(3S)-3-acetyloxy-2-oxobutylidene]propanedioate
SMILESCCOC(=O)C(=CC(=O)[C@H](C)OC(C)=O)C(=O)OCC
InChIInChI=1S/C13H18O7/c1-5-18-12(16)10(13(17)19-6-2)7-11(15)8(3)20-9(4)14/h7-8H,5-6H2,1-4H3/t8-/m0/s1
InChIKeyJOANFYPOUOWQAC-QMMMGPOBSA-N
MW286.28 g/mol
LogP0.56
Rot. Bonds7

About diethyl 2-[(3S)-3-acetyloxy-2-oxobutylidene]propanedioate

diethyl 2-[(3S)-3-acetyloxy-2-oxobutylidene]propanedioate (PubChem CID 10827049) has the molecular formula C13H18O7 and a molecular weight of 286.28 g/mol. Its IUPAC name is diethyl 2-[(3S)-3-acetyloxy-2-oxobutylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(3S)-3-acetyloxy-2-oxobutylidene]propanedioate
PubChem CID10827049
Molecular FormulaC13H18O7
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Namediethyl 2-[(3S)-3-acetyloxy-2-oxobutylidene]propanedioate
SMILESCCOC(=O)C(=CC(=O)[C@H](C)OC(C)=O)C(=O)OCC
InChIInChI=1S/C13H18O7/c1-5-18-12(16)10(13(17)19-6-2)7-11(15)8(3)20-9(4)14/h7-8H,5-6H2,1-4H3/t8-/m0/s1
InChIKeyJOANFYPOUOWQAC-QMMMGPOBSA-N
XLogP0.56
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

Diethyl 2-[(5-methoxy-4-oxopyran-2-yl)methylidene]propanedioate
CID 1811924
(4-Methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl acetate
CID 14545000
Diethyl 2-propylidenemalonate
CID 572515
2,5-Cyclohexadiene-1,4-dione, 2-((acetyloxy)methyl)-3,5-dimethoxy-
CID 148389
Diethyl butylidenepropanedioate
CID 276528
dipropan-2-yl (E)-4-oxopent-2-enedioate
CID 70676166
Diethyl pentylidenemalonate
CID 642312
diethyl 2-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethylidene]propanedioate
CID 10891924
Methyl 2-butoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate
CID 15369532
Ethyl 2-oxo-3-(propoxymethyl)pent-3-enoate
CID 71420144
Methyl 2-oxo-3-(propoxymethyl)pent-3-enoate
CID 71420145
Ethyl 3-(ethoxymethyl)-2-oxopent-3-enoate
CID 71420146

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(3S)-3-acetyloxy-2-oxobutylidene]propanedioate?
The IUPAC name of diethyl 2-[(3S)-3-acetyloxy-2-oxobutylidene]propanedioate (CID 10827049) is diethyl 2-[(3S)-3-acetyloxy-2-oxobutylidene]propanedioate.
What is the SMILES notation for diethyl 2-[(3S)-3-acetyloxy-2-oxobutylidene]propanedioate?
The canonical SMILES for diethyl 2-[(3S)-3-acetyloxy-2-oxobutylidene]propanedioate is CCOC(=O)C(=CC(=O)[C@H](C)OC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-[(3S)-3-acetyloxy-2-oxobutylidene]propanedioate?
The InChIKey is JOANFYPOUOWQAC-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H18O7/c1-5-18-12(16)10(13(17)19-6-2)7-11(15)8(3)20-9(4)14/h7-8H,5-6H2,1-4H3/t8-/m0/s1.
What are the key properties of diethyl 2-[(3S)-3-acetyloxy-2-oxobutylidene]propanedioate?
diethyl 2-[(3S)-3-acetyloxy-2-oxobutylidene]propanedioate has a molecular weight of 286.28 g/mol, XLogP of 0.56, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(3S)-3-acetyloxy-2-oxobutylidene]propanedioate is sourced from PubChem (CID 10827049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).