1-O-ethyl 4-O-[4-(2-methoxyacetyl)oxy-4-oxobutyl] (Z)-but-2-enedioate

C13H18O8 — CID 87707274

IUPAC1-O-ethyl 4-O-[4-(2-methoxyacetyl)oxy-4-oxobutyl] (Z)-but-2-enedioate
SMILESCCOC(=O)/C=C\C(=O)OCCCC(=O)OC(=O)COC
InChIInChI=1S/C13H18O8/c1-3-19-10(14)6-7-11(15)20-8-4-5-12(16)21-13(17)9-18-2/h6-7H,3-5,8-9H2,1-2H3/b7-6-
InChIKeyFAQPWLGCKDICQM-SREVYHEPSA-N
MW302.28 g/mol
LogP0.15
Rot. Bonds9

About 1-O-ethyl 4-O-[4-(2-methoxyacetyl)oxy-4-oxobutyl] (Z)-but-2-enedioate

1-O-ethyl 4-O-[4-(2-methoxyacetyl)oxy-4-oxobutyl] (Z)-but-2-enedioate (PubChem CID 87707274) has the molecular formula C13H18O8 and a molecular weight of 302.28 g/mol. Its IUPAC name is 1-O-ethyl 4-O-[4-(2-methoxyacetyl)oxy-4-oxobutyl] (Z)-but-2-enedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-[4-(2-methoxyacetyl)oxy-4-oxobutyl] (Z)-but-2-enedioate
PubChem CID87707274
Molecular FormulaC13H18O8
Molecular Weight302.28 g/mol
Exact Mass302.10
IUPAC Name1-O-ethyl 4-O-[4-(2-methoxyacetyl)oxy-4-oxobutyl] (Z)-but-2-enedioate
SMILESCCOC(=O)/C=C\C(=O)OCCCC(=O)OC(=O)COC
InChIInChI=1S/C13H18O8/c1-3-19-10(14)6-7-11(15)20-8-4-5-12(16)21-13(17)9-18-2/h6-7H,3-5,8-9H2,1-2H3/b7-6-
InChIKeyFAQPWLGCKDICQM-SREVYHEPSA-N
XLogP0.15
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-O-ethyl 4-O-[4-oxo-4-(2-phenylacetyl)oxybutyl] (Z)-but-2-enedioate
CID 87706271
dibutyl decanedioate;diethyl (Z)-but-2-enedioate
CID 175520269
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
1-O-ethyl 4-O-(3-sulfanylpropyl) but-2-enedioate
CID 54125586
1-O-ethyl 4-O-(4-hydroxybutyl) but-2-enedioate
CID 54364251
1-O-methyl 4-O-(4-oxohexyl) (E)-but-2-enedioate
CID 153005942
4-O-[4-(3,5-dihydroxyphenoxy)-4-oxobutyl] 1-O-ethyl (Z)-but-2-enedioate
CID 69125588
bis(3-methoxypropyl) (Z)-but-2-enedioate
CID 87255789
4-O-[2-(3,3-dimethylbutanoyloxy)-2-oxoethyl] 1-O-ethyl but-2-enedioate
CID 91262024
4-O-butyl 1-O-ethyl (Z)-but-2-enedioate;methoxyethene
CID 130446765
4-O-[5-(3,3-dimethylbutanoyloxy)-5-oxopentyl] 1-O-methyl but-2-enedioate
CID 90753854
1-O-butyl 4-O-(2-methoxyethyl) (Z)-but-2-enedioate
CID 87125961

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-[4-(2-methoxyacetyl)oxy-4-oxobutyl] (Z)-but-2-enedioate?
The IUPAC name of 1-O-ethyl 4-O-[4-(2-methoxyacetyl)oxy-4-oxobutyl] (Z)-but-2-enedioate (CID 87707274) is 1-O-ethyl 4-O-[4-(2-methoxyacetyl)oxy-4-oxobutyl] (Z)-but-2-enedioate.
What is the SMILES notation for 1-O-ethyl 4-O-[4-(2-methoxyacetyl)oxy-4-oxobutyl] (Z)-but-2-enedioate?
The canonical SMILES for 1-O-ethyl 4-O-[4-(2-methoxyacetyl)oxy-4-oxobutyl] (Z)-but-2-enedioate is CCOC(=O)/C=C\C(=O)OCCCC(=O)OC(=O)COC.
What is the InChIKey of 1-O-ethyl 4-O-[4-(2-methoxyacetyl)oxy-4-oxobutyl] (Z)-but-2-enedioate?
The InChIKey is FAQPWLGCKDICQM-SREVYHEPSA-N. The full InChI is InChI=1S/C13H18O8/c1-3-19-10(14)6-7-11(15)20-8-4-5-12(16)21-13(17)9-18-2/h6-7H,3-5,8-9H2,1-2H3/b7-6-.
What are the key properties of 1-O-ethyl 4-O-[4-(2-methoxyacetyl)oxy-4-oxobutyl] (Z)-but-2-enedioate?
1-O-ethyl 4-O-[4-(2-methoxyacetyl)oxy-4-oxobutyl] (Z)-but-2-enedioate has a molecular weight of 302.28 g/mol, XLogP of 0.15, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-[4-(2-methoxyacetyl)oxy-4-oxobutyl] (Z)-but-2-enedioate is sourced from PubChem (CID 87707274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).