1-O-ethyl 4-O-(3-methylbutan-2-yl) (E)-3-[(E)-4-[(E)-1,4-diethoxy-1,4-dioxobut-2-en-2-yl]oxy-4-oxobut-2-enoyl]oxy-2-propan-2-ylbut-2-enedioate

C26H36O12 — CID 140723107

IUPAC1-O-ethyl 4-O-(3-methylbutan-2-yl) (E)-3-[(E)-4-[(E)-1,4-diethoxy-1,4-dioxobut-2-en-2-yl]oxy-4-oxobut-2-enoyl]oxy-2-propan-2-ylbut-2-enedioate
SMILESCCOC(=O)/C=C(/OC(=O)/C=C/C(=O)O/C(C(=O)OC(C)C(C)C)=C(/C(=O)OCC)C(C)C)C(=O)OCC
InChIInChI=1S/C26H36O12/c1-9-33-21(29)14-18(24(30)34-10-2)37-19(27)12-13-20(28)38-23(26(32)36-17(8)15(4)5)22(16(6)7)25(31)35-11-3/h12-17H,9-11H2,1-8H3/b13-12+,18-14+,23-22+
InChIKeyRNSRJQYDRISUPJ-GNWOBNBISA-N
MW540.56 g/mol
LogP2.70
Rot. Bonds14

About 1-O-ethyl 4-O-(3-methylbutan-2-yl) (E)-3-[(E)-4-[(E)-1,4-diethoxy-1,4-dioxobut-2-en-2-yl]oxy-4-oxobut-2-enoyl]oxy-2-propan-2-ylbut-2-enedioate

1-O-ethyl 4-O-(3-methylbutan-2-yl) (E)-3-[(E)-4-[(E)-1,4-diethoxy-1,4-dioxobut-2-en-2-yl]oxy-4-oxobut-2-enoyl]oxy-2-propan-2-ylbut-2-enedioate (PubChem CID 140723107) has the molecular formula C26H36O12 and a molecular weight of 540.56 g/mol. Its IUPAC name is 1-O-ethyl 4-O-(3-methylbutan-2-yl) (E)-3-[(E)-4-[(E)-1,4-diethoxy-1,4-dioxobut-2-en-2-yl]oxy-4-oxobut-2-enoyl]oxy-2-propan-2-ylbut-2-enedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-(3-methylbutan-2-yl) (E)-3-[(E)-4-[(E)-1,4-diethoxy-1,4-dioxobut-2-en-2-yl]oxy-4-oxobut-2-enoyl]oxy-2-propan-2-ylbut-2-enedioate
PubChem CID140723107
Molecular FormulaC26H36O12
Molecular Weight540.56 g/mol
Exact Mass540.22
IUPAC Name1-O-ethyl 4-O-(3-methylbutan-2-yl) (E)-3-[(E)-4-[(E)-1,4-diethoxy-1,4-dioxobut-2-en-2-yl]oxy-4-oxobut-2-enoyl]oxy-2-propan-2-ylbut-2-enedioate
SMILESCCOC(=O)/C=C(/OC(=O)/C=C/C(=O)O/C(C(=O)OC(C)C(C)C)=C(/C(=O)OCC)C(C)C)C(=O)OCC
InChIInChI=1S/C26H36O12/c1-9-33-21(29)14-18(24(30)34-10-2)37-19(27)12-13-20(28)38-23(26(32)36-17(8)15(4)5)22(16(6)7)25(31)35-11-3/h12-17H,9-11H2,1-8H3/b13-12+,18-14+,23-22+
InChIKeyRNSRJQYDRISUPJ-GNWOBNBISA-N
XLogP2.70
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.56
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-O-ethyl 4-O-(3-methylbutan-2-yl) (E)-3-[(E)-4-[(E)-1,4-diethoxy-1,4-dioxobut-2-en-2-yl]oxy-4-oxobut-2-enoyl]oxy-2-propan-2-ylbut-2-enedioate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (4R)-4-methyl-2-oxo-3,4-dihydropyran-6-carboxylate
CID 101518177
[3-acetyloxy-2-(acetyloxymethyl)-4-methoxy-4-oxobutyl] (2E,6E)-4,5-diacetyloxyocta-2,6-dienoate
CID 10696286
(4-Methyl-2-oxooxolan-3-yl) 6-methoxy-4-methylidenehexa-2,5-dienoate
CID 123219782
2-[2-[6-(2-Ethylbutoxy)-2-methyl-3,6-dioxohex-4-en-2-yl]oxypropoxy]propyl 5-methyl-5-(2-methylbutoxy)-4-oxohex-2-enoate
CID 123354943
6-O-[2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]ethyl] 1-O-[2-[1-[2-(2-methylprop-2-enoyloxy)ethoxy]-1-oxopropan-2-yl]oxycarbonyloxyethyl] 2,5-dimethylhex-2-enedioate
CID 123410673
1-O-[2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]ethyl] 6-O-[2-[1-[2-(2-methylprop-2-enoyloxy)ethoxy]-1-oxopropan-2-yl]oxycarbonyloxyethyl] 2,5-dimethylhex-2-enedioate
CID 123824052
dipropyl (E)-2-tert-butyl-3-[(E)-1,4-dioxo-1,4-dipropoxybut-2-en-2-yl]peroxybut-2-enedioate
CID 140411402
1-O-butyl 4-O-(2-methylhexan-3-yl) (E)-3-[(E)-4-[(E)-1,4-dibutoxy-1,4-dioxobut-2-en-2-yl]oxy-4-oxobut-2-enoyl]oxy-2-propan-2-ylbut-2-enedioate
CID 140723109
2-Butoxyethyl 2-(2-butoxyethoxy)pent-2-enoate
CID 173165173
2-Methylprop-2-enoic acid;2-methylpropyl 2,4-dimethyl-3-(5-methyl-2-prop-2-enoyloxyhex-2-enoyl)oxyhex-2-enoate
CID 174794942
Methyl 2-prop-2-enoxyhexa-2,5-dienoate;prop-2-enyl 2-methylhexa-2,5-dienoate
CID 174908433
Methyl 2-(2-ethenoxyethoxy)-4-methylpent-2-enoate
CID 174917618

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-(3-methylbutan-2-yl) (E)-3-[(E)-4-[(E)-1,4-diethoxy-1,4-dioxobut-2-en-2-yl]oxy-4-oxobut-2-enoyl]oxy-2-propan-2-ylbut-2-enedioate?
The IUPAC name of 1-O-ethyl 4-O-(3-methylbutan-2-yl) (E)-3-[(E)-4-[(E)-1,4-diethoxy-1,4-dioxobut-2-en-2-yl]oxy-4-oxobut-2-enoyl]oxy-2-propan-2-ylbut-2-enedioate (CID 140723107) is 1-O-ethyl 4-O-(3-methylbutan-2-yl) (E)-3-[(E)-4-[(E)-1,4-diethoxy-1,4-dioxobut-2-en-2-yl]oxy-4-oxobut-2-enoyl]oxy-2-propan-2-ylbut-2-enedioate.
What is the SMILES notation for 1-O-ethyl 4-O-(3-methylbutan-2-yl) (E)-3-[(E)-4-[(E)-1,4-diethoxy-1,4-dioxobut-2-en-2-yl]oxy-4-oxobut-2-enoyl]oxy-2-propan-2-ylbut-2-enedioate?
The canonical SMILES for 1-O-ethyl 4-O-(3-methylbutan-2-yl) (E)-3-[(E)-4-[(E)-1,4-diethoxy-1,4-dioxobut-2-en-2-yl]oxy-4-oxobut-2-enoyl]oxy-2-propan-2-ylbut-2-enedioate is CCOC(=O)/C=C(/OC(=O)/C=C/C(=O)O/C(C(=O)OC(C)C(C)C)=C(/C(=O)OCC)C(C)C)C(=O)OCC.
What is the InChIKey of 1-O-ethyl 4-O-(3-methylbutan-2-yl) (E)-3-[(E)-4-[(E)-1,4-diethoxy-1,4-dioxobut-2-en-2-yl]oxy-4-oxobut-2-enoyl]oxy-2-propan-2-ylbut-2-enedioate?
The InChIKey is RNSRJQYDRISUPJ-GNWOBNBISA-N. The full InChI is InChI=1S/C26H36O12/c1-9-33-21(29)14-18(24(30)34-10-2)37-19(27)12-13-20(28)38-23(26(32)36-17(8)15(4)5)22(16(6)7)25(31)35-11-3/h12-17H,9-11H2,1-8H3/b13-12+,18-14+,23-22+.
What are the key properties of 1-O-ethyl 4-O-(3-methylbutan-2-yl) (E)-3-[(E)-4-[(E)-1,4-diethoxy-1,4-dioxobut-2-en-2-yl]oxy-4-oxobut-2-enoyl]oxy-2-propan-2-ylbut-2-enedioate?
1-O-ethyl 4-O-(3-methylbutan-2-yl) (E)-3-[(E)-4-[(E)-1,4-diethoxy-1,4-dioxobut-2-en-2-yl]oxy-4-oxobut-2-enoyl]oxy-2-propan-2-ylbut-2-enedioate has a molecular weight of 540.56 g/mol, XLogP of 2.70, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-(3-methylbutan-2-yl) (E)-3-[(E)-4-[(E)-1,4-diethoxy-1,4-dioxobut-2-en-2-yl]oxy-4-oxobut-2-enoyl]oxy-2-propan-2-ylbut-2-enedioate is sourced from PubChem (CID 140723107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).