diethyl (E)-2-but-3-enyl-3-methoxybut-2-enedioate

C13H20O5 — CID 14183977

IUPACdiethyl (E)-2-but-3-enyl-3-methoxybut-2-enedioate
SMILESC=CCC/C(C(=O)OCC)=C(\OC)C(=O)OCC
InChIInChI=1S/C13H20O5/c1-5-8-9-10(12(14)17-6-2)11(16-4)13(15)18-7-3/h5H,1,6-9H2,2-4H3/b11-10+
InChIKeyRJJQXSFCRHKAQL-ZHACJKMWSA-N
MW256.30 g/mol
LogP1.98
Rot. Bonds8

About diethyl (E)-2-but-3-enyl-3-methoxybut-2-enedioate

diethyl (E)-2-but-3-enyl-3-methoxybut-2-enedioate (PubChem CID 14183977) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is diethyl (E)-2-but-3-enyl-3-methoxybut-2-enedioate.

Molecular Properties

Compound Namediethyl (E)-2-but-3-enyl-3-methoxybut-2-enedioate
PubChem CID14183977
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Namediethyl (E)-2-but-3-enyl-3-methoxybut-2-enedioate
SMILESC=CCC/C(C(=O)OCC)=C(\OC)C(=O)OCC
InChIInChI=1S/C13H20O5/c1-5-8-9-10(12(14)17-6-2)11(16-4)13(15)18-7-3/h5H,1,6-9H2,2-4H3/b11-10+
InChIKeyRJJQXSFCRHKAQL-ZHACJKMWSA-N
XLogP1.98
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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methyl (5Z,7E,9E)-11-(2-methoxyacetyl)oxyundeca-5,7,9-trienoate
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2-methoxyethyl (E)-2-[(E)-hex-2-enoxy]but-2-enoate
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2-methoxyethyl (E)-2-[(E)-hex-2-enoxy]pent-2-enoate
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[(2R)-2-(2-methyl-6-oxocyclohexen-1-yl)oxybut-3-enyl] acetate
CID 101049560
propan-2-yl 2-[(E)-hex-2-enoxy]-3-methylbut-2-enoate
CID 102250135
4-Allyloxycarbonyl-2-ethoxycarbonyl-5-methyl-2,3-dihydrofuran
CID 129797752
methyl (Z)-2-[(2E)-3,7-dimethylocta-2,6-dienoxy]pent-2-enoate
CID 134859050
Citralmalate
CID 145997514
2-Methoxy-6,10-dimethyl-dodeca-2E,6Z,10Z-trienoic acid, 12-acetoxy-, methyl ester
CID 5371681

Frequently Asked Questions

What is the IUPAC name of diethyl (E)-2-but-3-enyl-3-methoxybut-2-enedioate?
The IUPAC name of diethyl (E)-2-but-3-enyl-3-methoxybut-2-enedioate (CID 14183977) is diethyl (E)-2-but-3-enyl-3-methoxybut-2-enedioate.
What is the SMILES notation for diethyl (E)-2-but-3-enyl-3-methoxybut-2-enedioate?
The canonical SMILES for diethyl (E)-2-but-3-enyl-3-methoxybut-2-enedioate is C=CCC/C(C(=O)OCC)=C(\OC)C(=O)OCC.
What is the InChIKey of diethyl (E)-2-but-3-enyl-3-methoxybut-2-enedioate?
The InChIKey is RJJQXSFCRHKAQL-ZHACJKMWSA-N. The full InChI is InChI=1S/C13H20O5/c1-5-8-9-10(12(14)17-6-2)11(16-4)13(15)18-7-3/h5H,1,6-9H2,2-4H3/b11-10+.
What are the key properties of diethyl (E)-2-but-3-enyl-3-methoxybut-2-enedioate?
diethyl (E)-2-but-3-enyl-3-methoxybut-2-enedioate has a molecular weight of 256.30 g/mol, XLogP of 1.98, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (E)-2-but-3-enyl-3-methoxybut-2-enedioate is sourced from PubChem (CID 14183977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).