methyl 4-[(E)-4-(4-methoxy-4-oxobut-2-ynoxy)but-2-enoxy]but-2-ynoate

C14H16O6 — CID 16751642

IUPACmethyl 4-[(E)-4-(4-methoxy-4-oxobut-2-ynoxy)but-2-enoxy]but-2-ynoate
SMILESCOC(=O)C#CCOC/C=C/COCC#CC(=O)OC
InChIInChI=1S/C14H16O6/c1-17-13(15)7-5-11-19-9-3-4-10-20-12-6-8-14(16)18-2/h3-4H,9-12H2,1-2H3/b4-3+
InChIKeyCXXLTMVSUUKGIS-ONEGZZNKSA-N
MW280.28 g/mol
LogP-0.07
Rot. Bonds6

About methyl 4-[(E)-4-(4-methoxy-4-oxobut-2-ynoxy)but-2-enoxy]but-2-ynoate

methyl 4-[(E)-4-(4-methoxy-4-oxobut-2-ynoxy)but-2-enoxy]but-2-ynoate (PubChem CID 16751642) has the molecular formula C14H16O6 and a molecular weight of 280.28 g/mol. Its IUPAC name is methyl 4-[(E)-4-(4-methoxy-4-oxobut-2-ynoxy)but-2-enoxy]but-2-ynoate.

Molecular Properties

Compound Namemethyl 4-[(E)-4-(4-methoxy-4-oxobut-2-ynoxy)but-2-enoxy]but-2-ynoate
PubChem CID16751642
Molecular FormulaC14H16O6
Molecular Weight280.28 g/mol
Exact Mass280.09
IUPAC Namemethyl 4-[(E)-4-(4-methoxy-4-oxobut-2-ynoxy)but-2-enoxy]but-2-ynoate
SMILESCOC(=O)C#CCOC/C=C/COCC#CC(=O)OC
InChIInChI=1S/C14H16O6/c1-17-13(15)7-5-11-19-9-3-4-10-20-12-6-8-14(16)18-2/h3-4H,9-12H2,1-2H3/b4-3+
InChIKeyCXXLTMVSUUKGIS-ONEGZZNKSA-N
XLogP-0.07
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 5-0.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 4-[(E)-4-(4-methoxy-4-oxobut-2-ynoxy)but-2-enoxy]but-2-ynoate with MolForge

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Related Compounds

Sorbyl acetate
CID 5363491
Dipropyl maleate
CID 5271567
(2Z)-but-2-ene-1,4-diyl diacetate
CID 643799
2-Buten-1-ol, 1-acetate, (2E)-
CID 5363082
But-2-ene-1,4-diyl diacetate
CID 638131
2-Butenedioic acid (2E)-, 1,4-dipropyl ester
CID 5271568
2-Octynoic acid, 2-propen-1-yl ester
CID 155771
2-Butenedioic acid (2Z)-, butyl 2-propenyl ester
CID 111988
2-Butene-1,4-diol diacetate
CID 140402
2-Methyl-2-butene-1,4-diyl diacetate
CID 6436845
2-Butene-1,4-diol, 2-methyl-, 1,4-diacetate, (2Z)-
CID 12696441
E,E-2,4-Hexadienyl acetate
CID 15196

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-4-(4-methoxy-4-oxobut-2-ynoxy)but-2-enoxy]but-2-ynoate?
The IUPAC name of methyl 4-[(E)-4-(4-methoxy-4-oxobut-2-ynoxy)but-2-enoxy]but-2-ynoate (CID 16751642) is methyl 4-[(E)-4-(4-methoxy-4-oxobut-2-ynoxy)but-2-enoxy]but-2-ynoate.
What is the SMILES notation for methyl 4-[(E)-4-(4-methoxy-4-oxobut-2-ynoxy)but-2-enoxy]but-2-ynoate?
The canonical SMILES for methyl 4-[(E)-4-(4-methoxy-4-oxobut-2-ynoxy)but-2-enoxy]but-2-ynoate is COC(=O)C#CCOC/C=C/COCC#CC(=O)OC.
What is the InChIKey of methyl 4-[(E)-4-(4-methoxy-4-oxobut-2-ynoxy)but-2-enoxy]but-2-ynoate?
The InChIKey is CXXLTMVSUUKGIS-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H16O6/c1-17-13(15)7-5-11-19-9-3-4-10-20-12-6-8-14(16)18-2/h3-4H,9-12H2,1-2H3/b4-3+.
What are the key properties of methyl 4-[(E)-4-(4-methoxy-4-oxobut-2-ynoxy)but-2-enoxy]but-2-ynoate?
methyl 4-[(E)-4-(4-methoxy-4-oxobut-2-ynoxy)but-2-enoxy]but-2-ynoate has a molecular weight of 280.28 g/mol, XLogP of -0.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-4-(4-methoxy-4-oxobut-2-ynoxy)but-2-enoxy]but-2-ynoate is sourced from PubChem (CID 16751642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).