4-O-(4-acetyl-3-acetyloxycarbonyl-2,5-dioxohexan-3-yl) 1-O-ethyl but-2-enedioate

C17H20O10 — CID 173141057

IUPAC4-O-(4-acetyl-3-acetyloxycarbonyl-2,5-dioxohexan-3-yl) 1-O-ethyl but-2-enedioate
SMILESCCOC(=O)C=CC(=O)OC(C(C)=O)(C(=O)OC(C)=O)C(C(C)=O)C(C)=O
InChIInChI=1S/C17H20O10/c1-6-25-13(22)7-8-14(23)27-17(11(4)20,16(24)26-12(5)21)15(9(2)18)10(3)19/h7-8,15H,6H2,1-5H3
InChIKeyOAAJWIYJDXXLCA-UHFFFAOYSA-N
MW384.34 g/mol
LogP-0.14
Rot. Bonds9

About 4-O-(4-acetyl-3-acetyloxycarbonyl-2,5-dioxohexan-3-yl) 1-O-ethyl but-2-enedioate

4-O-(4-acetyl-3-acetyloxycarbonyl-2,5-dioxohexan-3-yl) 1-O-ethyl but-2-enedioate (PubChem CID 173141057) has the molecular formula C17H20O10 and a molecular weight of 384.34 g/mol. Its IUPAC name is 4-O-(4-acetyl-3-acetyloxycarbonyl-2,5-dioxohexan-3-yl) 1-O-ethyl but-2-enedioate.

Molecular Properties

Compound Name4-O-(4-acetyl-3-acetyloxycarbonyl-2,5-dioxohexan-3-yl) 1-O-ethyl but-2-enedioate
PubChem CID173141057
Molecular FormulaC17H20O10
Molecular Weight384.34 g/mol
Exact Mass384.11
IUPAC Name4-O-(4-acetyl-3-acetyloxycarbonyl-2,5-dioxohexan-3-yl) 1-O-ethyl but-2-enedioate
SMILESCCOC(=O)C=CC(=O)OC(C(C)=O)(C(=O)OC(C)=O)C(C(C)=O)C(C)=O
InChIInChI=1S/C17H20O10/c1-6-25-13(22)7-8-14(23)27-17(11(4)20,16(24)26-12(5)21)15(9(2)18)10(3)19/h7-8,15H,6H2,1-5H3
InChIKeyOAAJWIYJDXXLCA-UHFFFAOYSA-N
XLogP-0.14
TPSA147.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.34
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}

Analyze 4-O-(4-acetyl-3-acetyloxycarbonyl-2,5-dioxohexan-3-yl) 1-O-ethyl but-2-enedioate with MolForge

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Related Compounds

4-O-(1-acetyloxy-3-bromo-2-methyl-1,3-dioxopropan-2-yl) 1-O-ethyl but-2-enedioate
CID 173141154
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
4-O-(2-aminopropan-2-yl) 1-O-ethyl (Z)-but-2-enedioate
CID 174825122
4-O-(2-acetyloxy-1-bromo-2-oxoethyl) 1-O-ethyl (Z)-but-2-enedioate
CID 87705988
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
4-O-(1-acetyloxy-3-bromo-1,3-dioxopropan-2-yl) 1-O-ethyl but-2-enedioate
CID 173141072
2-bromopropane;diethyl but-2-enedioate
CID 158645585
(E)-4-ethoxy-4-oxobut-2-enoic acid;zinc
CID 6450328
ethyl (Z)-4-oxohex-2-enoate
CID 10725597
4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxycarbonyl 1-O-ethyl (Z)-but-2-enedioate
CID 175217873
ethyl (Z)-4-amino-4-oxobut-2-enoate
CID 87434500
diethyl (2E,5E)-4-oxohepta-2,5-dienedioate
CID 10922203

Frequently Asked Questions

What is the IUPAC name of 4-O-(4-acetyl-3-acetyloxycarbonyl-2,5-dioxohexan-3-yl) 1-O-ethyl but-2-enedioate?
The IUPAC name of 4-O-(4-acetyl-3-acetyloxycarbonyl-2,5-dioxohexan-3-yl) 1-O-ethyl but-2-enedioate (CID 173141057) is 4-O-(4-acetyl-3-acetyloxycarbonyl-2,5-dioxohexan-3-yl) 1-O-ethyl but-2-enedioate.
What is the SMILES notation for 4-O-(4-acetyl-3-acetyloxycarbonyl-2,5-dioxohexan-3-yl) 1-O-ethyl but-2-enedioate?
The canonical SMILES for 4-O-(4-acetyl-3-acetyloxycarbonyl-2,5-dioxohexan-3-yl) 1-O-ethyl but-2-enedioate is CCOC(=O)C=CC(=O)OC(C(C)=O)(C(=O)OC(C)=O)C(C(C)=O)C(C)=O.
What is the InChIKey of 4-O-(4-acetyl-3-acetyloxycarbonyl-2,5-dioxohexan-3-yl) 1-O-ethyl but-2-enedioate?
The InChIKey is OAAJWIYJDXXLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O10/c1-6-25-13(22)7-8-14(23)27-17(11(4)20,16(24)26-12(5)21)15(9(2)18)10(3)19/h7-8,15H,6H2,1-5H3.
What are the key properties of 4-O-(4-acetyl-3-acetyloxycarbonyl-2,5-dioxohexan-3-yl) 1-O-ethyl but-2-enedioate?
4-O-(4-acetyl-3-acetyloxycarbonyl-2,5-dioxohexan-3-yl) 1-O-ethyl but-2-enedioate has a molecular weight of 384.34 g/mol, XLogP of -0.14, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(4-acetyl-3-acetyloxycarbonyl-2,5-dioxohexan-3-yl) 1-O-ethyl but-2-enedioate is sourced from PubChem (CID 173141057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).