methyl 3-ethyl-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-5-oxo-2-propylfuran-2-carboxylate

C15H20O7 — CID 102257110

IUPACmethyl 3-ethyl-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-5-oxo-2-propylfuran-2-carboxylate
SMILESCCCC1(C(=O)OC)OC(=O)C(O/C=C/C(=O)OC)=C1CC
InChIInChI=1S/C15H20O7/c1-5-8-15(14(18)20-4)10(6-2)12(13(17)22-15)21-9-7-11(16)19-3/h7,9H,5-6,8H2,1-4H3/b9-7+
InChIKeyWPEAJXSAXBQCIN-VQHVLOKHSA-N
MW312.32 g/mol
LogP1.62
Rot. Bonds7

About methyl 3-ethyl-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-5-oxo-2-propylfuran-2-carboxylate

methyl 3-ethyl-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-5-oxo-2-propylfuran-2-carboxylate (PubChem CID 102257110) has the molecular formula C15H20O7 and a molecular weight of 312.32 g/mol. Its IUPAC name is methyl 3-ethyl-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-5-oxo-2-propylfuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-ethyl-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-5-oxo-2-propylfuran-2-carboxylate
PubChem CID102257110
Molecular FormulaC15H20O7
Molecular Weight312.32 g/mol
Exact Mass312.12
IUPAC Namemethyl 3-ethyl-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-5-oxo-2-propylfuran-2-carboxylate
SMILESCCCC1(C(=O)OC)OC(=O)C(O/C=C/C(=O)OC)=C1CC
InChIInChI=1S/C15H20O7/c1-5-8-15(14(18)20-4)10(6-2)12(13(17)22-15)21-9-7-11(16)19-3/h7,9H,5-6,8H2,1-4H3/b9-7+
InChIKeyWPEAJXSAXBQCIN-VQHVLOKHSA-N
XLogP1.62
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

Aspersclerotiorone A
CID 139590802
Aspersclerotiorone B
CID 139590803
diethyl (E)-2-but-3-enyl-3-methoxybut-2-enedioate
CID 14183977
(5S,9S)-4-methoxy-9-methyl-1-oxaspiro[4.5]deca-3,7-diene-2,6-dione
CID 135040962
5-Cyclohex-1-enyl-5-methyl-4-oxo-4,5-dihydro-furan-2-carboxylic acid methyl ester
CID 11310903
Methyl 3-ethyl-4-hydroxy-5-oxo-2-propylfuran-2-carboxylate
CID 13760984
5-Butyl-5-ethyl-4,5-dihydro-4-oxofuran-2-carboxylic acid methyl ester
CID 53999736
butyl (Z)-5-ethyl-2-prop-2-enoyloxynon-2-enoate
CID 141601811
2-ethylhexyl (E)-2-prop-2-enoyloxyhept-2-enoate
CID 145762588
2-(2,4,4-Trimethyl-6-oxocyclohexen-1-yl)oxyethyl prop-2-enoate
CID 159017271
[2-(1-ethenylcyclopentyl)oxy-2-oxoethyl] (2E)-2,5-dimethyl-5-[2-(2-methylprop-2-enoyloxy)acetyl]oxyhepta-2,6-dienoate
CID 169936341
Butyl 3-cyclohexa-1,5-dien-1-yl-2-(cyclohexa-1,5-dien-1-ylmethyl)-4-hydroxy-5-oxofuran-2-carboxylate
CID 177145086

Frequently Asked Questions

What is the IUPAC name of methyl 3-ethyl-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-5-oxo-2-propylfuran-2-carboxylate?
The IUPAC name of methyl 3-ethyl-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-5-oxo-2-propylfuran-2-carboxylate (CID 102257110) is methyl 3-ethyl-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-5-oxo-2-propylfuran-2-carboxylate.
What is the SMILES notation for methyl 3-ethyl-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-5-oxo-2-propylfuran-2-carboxylate?
The canonical SMILES for methyl 3-ethyl-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-5-oxo-2-propylfuran-2-carboxylate is CCCC1(C(=O)OC)OC(=O)C(O/C=C/C(=O)OC)=C1CC.
What is the InChIKey of methyl 3-ethyl-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-5-oxo-2-propylfuran-2-carboxylate?
The InChIKey is WPEAJXSAXBQCIN-VQHVLOKHSA-N. The full InChI is InChI=1S/C15H20O7/c1-5-8-15(14(18)20-4)10(6-2)12(13(17)22-15)21-9-7-11(16)19-3/h7,9H,5-6,8H2,1-4H3/b9-7+.
What are the key properties of methyl 3-ethyl-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-5-oxo-2-propylfuran-2-carboxylate?
methyl 3-ethyl-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-5-oxo-2-propylfuran-2-carboxylate has a molecular weight of 312.32 g/mol, XLogP of 1.62, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-ethyl-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-5-oxo-2-propylfuran-2-carboxylate is sourced from PubChem (CID 102257110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).