[2-oxo-2-(3-oxobutan-2-yloxy)ethyl] (Z)-5,5-dimethyl-4-oxohex-2-enoate;[2-oxo-2-(3-oxobutan-2-yloxy)ethyl] (E)-5,5-dimethyl-4-oxohex-2-enoate;[1-oxo-1-(2-oxopropoxy)propan-2-yl] (Z)-5,5-dimethyl-4-oxohex-2-enoate;[1-oxo-1-(2-oxopropoxy)propan-2-yl] (E)-5,5-dimethyl-4-oxohex-2-enoate

C56H80O24 — CID 158291857

IUPAC[2-oxo-2-(3-oxobutan-2-yloxy)ethyl] (Z)-5,5-dimethyl-4-oxohex-2-enoate;[2-oxo-2-(3-oxobutan-2-yloxy)ethyl] (E)-5,5-dimethyl-4-oxohex-2-enoate;[1-oxo-1-(2-oxopropoxy)propan-2-yl] (Z)-5,5-dimethyl-4-oxohex-2-enoate;[1-oxo-1-(2-oxopropoxy)propan-2-yl] (E)-5,5-dimethyl-4-oxohex-2-enoate
SMILESCC(=O)C(C)OC(=O)COC(=O)/C=C/C(=O)C(C)(C)C.CC(=O)C(C)OC(=O)COC(=O)/C=C\C(=O)C(C)(C)C.CC(=O)COC(=O)C(C)OC(=O)/C=C/C(=O)C(C)(C)C.CC(=O)COC(=O)C(C)OC(=O)/C=C\C(=O)C(C)(C)C
InChIInChI=1S/4C14H20O6/c2*1-9(15)10(2)20-13(18)8-19-12(17)7-6-11(16)14(3,4)5;2*1-9(15)8-19-13(18)10(2)20-12(17)7-6-11(16)14(3,4)5/h4*6-7,10H,8H2,1-5H3/b7-6+;7-6-;7-6+;7-6-
InChIKeyGLLJJZZSJFCBKI-RRZIACNESA-N
MW1137.23 g/mol
LogP4.89
Rot. Bonds24

About [2-oxo-2-(3-oxobutan-2-yloxy)ethyl] (Z)-5,5-dimethyl-4-oxohex-2-enoate;[2-oxo-2-(3-oxobutan-2-yloxy)ethyl] (E)-5,5-dimethyl-4-oxohex-2-enoate;[1-oxo-1-(2-oxopropoxy)propan-2-yl] (Z)-5,5-dimethyl-4-oxohex-2-enoate;[1-oxo-1-(2-oxopropoxy)propan-2-yl] (E)-5,5-dimethyl-4-oxohex-2-enoate

[2-oxo-2-(3-oxobutan-2-yloxy)ethyl] (Z)-5,5-dimethyl-4-oxohex-2-enoate;[2-oxo-2-(3-oxobutan-2-yloxy)ethyl] (E)-5,5-dimethyl-4-oxohex-2-enoate;[1-oxo-1-(2-oxopropoxy)propan-2-yl] (Z)-5,5-dimethyl-4-oxohex-2-enoate;[1-oxo-1-(2-oxopropoxy)propan-2-yl] (E)-5,5-dimethyl-4-oxohex-2-enoate (PubChem CID 158291857) has the molecular formula C56H80O24 and a molecular weight of 1137.23 g/mol. Its IUPAC name is [2-oxo-2-(3-oxobutan-2-yloxy)ethyl] (Z)-5,5-dimethyl-4-oxohex-2-enoate;[2-oxo-2-(3-oxobutan-2-yloxy)ethyl] (E)-5,5-dimethyl-4-oxohex-2-enoate;[1-oxo-1-(2-oxopropoxy)propan-2-yl] (Z)-5,5-dimethyl-4-oxohex-2-enoate;[1-oxo-1-(2-oxopropoxy)propan-2-yl] (E)-5,5-dimethyl-4-oxohex-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(3-oxobutan-2-yloxy)ethyl] (Z)-5,5-dimethyl-4-oxohex-2-enoate;[2-oxo-2-(3-oxobutan-2-yloxy)ethyl] (E)-5,5-dimethyl-4-oxohex-2-enoate;[1-oxo-1-(2-oxopropoxy)propan-2-yl] (Z)-5,5-dimethyl-4-oxohex-2-enoate;[1-oxo-1-(2-oxopropoxy)propan-2-yl] (E)-5,5-dimethyl-4-oxohex-2-enoate
PubChem CID158291857
Molecular FormulaC56H80O24
Molecular Weight1137.23 g/mol
Exact Mass1136.50
IUPAC Name[2-oxo-2-(3-oxobutan-2-yloxy)ethyl] (Z)-5,5-dimethyl-4-oxohex-2-enoate;[2-oxo-2-(3-oxobutan-2-yloxy)ethyl] (E)-5,5-dimethyl-4-oxohex-2-enoate;[1-oxo-1-(2-oxopropoxy)propan-2-yl] (Z)-5,5-dimethyl-4-oxohex-2-enoate;[1-oxo-1-(2-oxopropoxy)propan-2-yl] (E)-5,5-dimethyl-4-oxohex-2-enoate
SMILESCC(=O)C(C)OC(=O)COC(=O)/C=C/C(=O)C(C)(C)C.CC(=O)C(C)OC(=O)COC(=O)/C=C\C(=O)C(C)(C)C.CC(=O)COC(=O)C(C)OC(=O)/C=C/C(=O)C(C)(C)C.CC(=O)COC(=O)C(C)OC(=O)/C=C\C(=O)C(C)(C)C
InChIInChI=1S/4C14H20O6/c2*1-9(15)10(2)20-13(18)8-19-12(17)7-6-11(16)14(3,4)5;2*1-9(15)8-19-13(18)10(2)20-12(17)7-6-11(16)14(3,4)5/h4*6-7,10H,8H2,1-5H3/b7-6+;7-6-;7-6+;7-6-
InChIKeyGLLJJZZSJFCBKI-RRZIACNESA-N
XLogP4.89
TPSA346.96 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds24
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001137.23
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze [2-oxo-2-(3-oxobutan-2-yloxy)ethyl] (Z)-5,5-dimethyl-4-oxohex-2-enoate;[2-oxo-2-(3-oxobutan-2-yloxy)ethyl] (E)-5,5-dimethyl-4-oxohex-2-enoate;[1-oxo-1-(2-oxopropoxy)propan-2-yl] (Z)-5,5-dimethyl-4-oxohex-2-enoate;[1-oxo-1-(2-oxopropoxy)propan-2-yl] (E)-5,5-dimethyl-4-oxohex-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

[2-oxo-2-(3-oxobutan-2-yloxy)ethyl] 2-[(2-methylpropan-2-yl)oxy]propanoate
CID 158535072
2-oxopropyl 2-[3-[(2-methylpropan-2-yl)oxy]propanoyloxy]propanoate
CID 158022091
4-O-(3-oxobutan-2-yl) 1-O-tridecyl (E)-but-2-enedioate
CID 91701416
4-O-(3-oxobutan-2-yl) 1-O-tetradecyl (E)-but-2-enedioate
CID 91701417
bis[1-(2-methylpropoxy)-1-oxopropan-2-yl] (Z)-but-2-enedioate
CID 5385496
4-O-[2-(2,2-dimethylpropanoyloxy)-2-oxoethyl] 1-O-methyl but-2-enedioate
CID 91552122
butyl 5,5-dimethyl-4-oxohex-2-enoate
CID 76540398
(E)-4-(1-ethoxy-1-oxopropan-2-yl)oxy-4-oxobut-2-enoic acid
CID 135380311
(2-ethenoxy-2-oxoethyl) 2-prop-2-enoyloxypropanoate
CID 19748653
(3,3-dimethyl-2-oxobutyl) (Z)-4-oxopent-2-enoate
CID 158883051
4-O-(1-hexoxy-1-oxopropan-2-yl) 1-O-hexyl (Z)-but-2-enedioate
CID 139903551
2-(2-hydroxypropanoyloxy)acetic acid;2-oxopropyl 2-hydroxypropanoate
CID 160871325

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-oxobutan-2-yloxy)ethyl] (Z)-5,5-dimethyl-4-oxohex-2-enoate;[2-oxo-2-(3-oxobutan-2-yloxy)ethyl] (E)-5,5-dimethyl-4-oxohex-2-enoate;[1-oxo-1-(2-oxopropoxy)propan-2-yl] (Z)-5,5-dimethyl-4-oxohex-2-enoate;[1-oxo-1-(2-oxopropoxy)propan-2-yl] (E)-5,5-dimethyl-4-oxohex-2-enoate?
The IUPAC name of [2-oxo-2-(3-oxobutan-2-yloxy)ethyl] (Z)-5,5-dimethyl-4-oxohex-2-enoate;[2-oxo-2-(3-oxobutan-2-yloxy)ethyl] (E)-5,5-dimethyl-4-oxohex-2-enoate;[1-oxo-1-(2-oxopropoxy)propan-2-yl] (Z)-5,5-dimethyl-4-oxohex-2-enoate;[1-oxo-1-(2-oxopropoxy)propan-2-yl] (E)-5,5-dimethyl-4-oxohex-2-enoate (CID 158291857) is [2-oxo-2-(3-oxobutan-2-yloxy)ethyl] (Z)-5,5-dimethyl-4-oxohex-2-enoate;[2-oxo-2-(3-oxobutan-2-yloxy)ethyl] (E)-5,5-dimethyl-4-oxohex-2-enoate;[1-oxo-1-(2-oxopropoxy)propan-2-yl] (Z)-5,5-dimethyl-4-oxohex-2-enoate;[1-oxo-1-(2-oxopropoxy)propan-2-yl] (E)-5,5-dimethyl-4-oxohex-2-enoate.
What is the SMILES notation for [2-oxo-2-(3-oxobutan-2-yloxy)ethyl] (Z)-5,5-dimethyl-4-oxohex-2-enoate;[2-oxo-2-(3-oxobutan-2-yloxy)ethyl] (E)-5,5-dimethyl-4-oxohex-2-enoate;[1-oxo-1-(2-oxopropoxy)propan-2-yl] (Z)-5,5-dimethyl-4-oxohex-2-enoate;[1-oxo-1-(2-oxopropoxy)propan-2-yl] (E)-5,5-dimethyl-4-oxohex-2-enoate?
The canonical SMILES for [2-oxo-2-(3-oxobutan-2-yloxy)ethyl] (Z)-5,5-dimethyl-4-oxohex-2-enoate;[2-oxo-2-(3-oxobutan-2-yloxy)ethyl] (E)-5,5-dimethyl-4-oxohex-2-enoate;[1-oxo-1-(2-oxopropoxy)propan-2-yl] (Z)-5,5-dimethyl-4-oxohex-2-enoate;[1-oxo-1-(2-oxopropoxy)propan-2-yl] (E)-5,5-dimethyl-4-oxohex-2-enoate is CC(=O)C(C)OC(=O)COC(=O)/C=C/C(=O)C(C)(C)C.CC(=O)C(C)OC(=O)COC(=O)/C=C\C(=O)C(C)(C)C.CC(=O)COC(=O)C(C)OC(=O)/C=C/C(=O)C(C)(C)C.CC(=O)COC(=O)C(C)OC(=O)/C=C\C(=O)C(C)(C)C.
What is the InChIKey of [2-oxo-2-(3-oxobutan-2-yloxy)ethyl] (Z)-5,5-dimethyl-4-oxohex-2-enoate;[2-oxo-2-(3-oxobutan-2-yloxy)ethyl] (E)-5,5-dimethyl-4-oxohex-2-enoate;[1-oxo-1-(2-oxopropoxy)propan-2-yl] (Z)-5,5-dimethyl-4-oxohex-2-enoate;[1-oxo-1-(2-oxopropoxy)propan-2-yl] (E)-5,5-dimethyl-4-oxohex-2-enoate?
The InChIKey is GLLJJZZSJFCBKI-RRZIACNESA-N. The full InChI is InChI=1S/4C14H20O6/c2*1-9(15)10(2)20-13(18)8-19-12(17)7-6-11(16)14(3,4)5;2*1-9(15)8-19-13(18)10(2)20-12(17)7-6-11(16)14(3,4)5/h4*6-7,10H,8H2,1-5H3/b7-6+;7-6-;7-6+;7-6-.
What are the key properties of [2-oxo-2-(3-oxobutan-2-yloxy)ethyl] (Z)-5,5-dimethyl-4-oxohex-2-enoate;[2-oxo-2-(3-oxobutan-2-yloxy)ethyl] (E)-5,5-dimethyl-4-oxohex-2-enoate;[1-oxo-1-(2-oxopropoxy)propan-2-yl] (Z)-5,5-dimethyl-4-oxohex-2-enoate;[1-oxo-1-(2-oxopropoxy)propan-2-yl] (E)-5,5-dimethyl-4-oxohex-2-enoate?
[2-oxo-2-(3-oxobutan-2-yloxy)ethyl] (Z)-5,5-dimethyl-4-oxohex-2-enoate;[2-oxo-2-(3-oxobutan-2-yloxy)ethyl] (E)-5,5-dimethyl-4-oxohex-2-enoate;[1-oxo-1-(2-oxopropoxy)propan-2-yl] (Z)-5,5-dimethyl-4-oxohex-2-enoate;[1-oxo-1-(2-oxopropoxy)propan-2-yl] (E)-5,5-dimethyl-4-oxohex-2-enoate has a molecular weight of 1137.23 g/mol, XLogP of 4.89, 24 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-oxobutan-2-yloxy)ethyl] (Z)-5,5-dimethyl-4-oxohex-2-enoate;[2-oxo-2-(3-oxobutan-2-yloxy)ethyl] (E)-5,5-dimethyl-4-oxohex-2-enoate;[1-oxo-1-(2-oxopropoxy)propan-2-yl] (Z)-5,5-dimethyl-4-oxohex-2-enoate;[1-oxo-1-(2-oxopropoxy)propan-2-yl] (E)-5,5-dimethyl-4-oxohex-2-enoate is sourced from PubChem (CID 158291857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).