ethyl 4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-2-(3-methylbutyl)-3-(2-methylpropyl)-5-oxofuran-2-carboxylate

C20H30O7 — CID 102273424

IUPACethyl 4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-2-(3-methylbutyl)-3-(2-methylpropyl)-5-oxofuran-2-carboxylate
SMILESCCOC(=O)C1(CCC(C)C)OC(=O)C(O/C=C/C(=O)OC)=C1CC(C)C
InChIInChI=1S/C20H30O7/c1-7-25-19(23)20(10-8-13(2)3)15(12-14(4)5)17(18(22)27-20)26-11-9-16(21)24-6/h9,11,13-14H,7-8,10,12H2,1-6H3/b11-9+
InChIKeyVKXWIYNQODPNCE-PKNBQFBNSA-N
MW382.45 g/mol
LogP3.28
Rot. Bonds10

About ethyl 4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-2-(3-methylbutyl)-3-(2-methylpropyl)-5-oxofuran-2-carboxylate

ethyl 4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-2-(3-methylbutyl)-3-(2-methylpropyl)-5-oxofuran-2-carboxylate (PubChem CID 102273424) has the molecular formula C20H30O7 and a molecular weight of 382.45 g/mol. Its IUPAC name is ethyl 4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-2-(3-methylbutyl)-3-(2-methylpropyl)-5-oxofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-2-(3-methylbutyl)-3-(2-methylpropyl)-5-oxofuran-2-carboxylate
PubChem CID102273424
Molecular FormulaC20H30O7
Molecular Weight382.45 g/mol
Exact Mass382.20
IUPAC Nameethyl 4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-2-(3-methylbutyl)-3-(2-methylpropyl)-5-oxofuran-2-carboxylate
SMILESCCOC(=O)C1(CCC(C)C)OC(=O)C(O/C=C/C(=O)OC)=C1CC(C)C
InChIInChI=1S/C20H30O7/c1-7-25-19(23)20(10-8-13(2)3)15(12-14(4)5)17(18(22)27-20)26-11-9-16(21)24-6/h9,11,13-14H,7-8,10,12H2,1-6H3/b11-9+
InChIKeyVKXWIYNQODPNCE-PKNBQFBNSA-N
XLogP3.28
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 53.28
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'}

Analyze ethyl 4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-2-(3-methylbutyl)-3-(2-methylpropyl)-5-oxofuran-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-(2-methylpropyl)-5-oxo-6,7-dihydro-4H-cyclopenta[b]pyran-2-carboxylate
CID 101572767
5-Cyclohex-1-enyl-5-methyl-4-oxo-4,5-dihydro-furan-2-carboxylic acid methyl ester
CID 11310903
Methyl 5-cyclopentyl-5-methyl-4-oxofuran-2-carboxylate
CID 11401831
5-Cyclopentyl-4,5-dihydro-5-(3-ethoxypropyl)-4-oxofuran-2-carboxylic acid methyl ester
CID 53695856
5-Cyclohexyl-4,5-dihydro-4-oxo-5-propylfuran-2-carboxylic acid methyl ester
CID 53830695
5-Butyl-5-ethyl-4,5-dihydro-4-oxofuran-2-carboxylic acid methyl ester
CID 53999736
methyl 2-acetyloxy-7-[(1R,2R)-2-(6-methoxy-4-methylhex-1-enyl)-5-oxocyclopentyl]hept-2-enoate
CID 54221341
ethyl (3S,4S)-3-decyl-4-methyl-2-oxo-3,4-dihydropyran-6-carboxylate
CID 59445839
methyl (Z)-2-acetyloxy-7-[(1R,2R)-2-[(E)-6-methoxy-4-methylhex-1-enyl]-5-oxocyclopentyl]hept-2-enoate
CID 70590140
methyl 2-acetyloxy-7-[(1R,2R)-2-(4-methyl-4-propoxypent-1-enyl)-5-oxocyclopentyl]hept-2-enoate
CID 70593091
methyl (Z)-2-acetyloxy-7-[(1R,2R)-2-[(E)-4-methyl-4-propoxypent-1-enyl]-5-oxocyclopentyl]hept-2-enoate
CID 70598492
[4-(6-Methylheptyl)-2,5-dioxofuran-3-yl] prop-2-enoate
CID 140986692

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-2-(3-methylbutyl)-3-(2-methylpropyl)-5-oxofuran-2-carboxylate?
The IUPAC name of ethyl 4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-2-(3-methylbutyl)-3-(2-methylpropyl)-5-oxofuran-2-carboxylate (CID 102273424) is ethyl 4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-2-(3-methylbutyl)-3-(2-methylpropyl)-5-oxofuran-2-carboxylate.
What is the SMILES notation for ethyl 4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-2-(3-methylbutyl)-3-(2-methylpropyl)-5-oxofuran-2-carboxylate?
The canonical SMILES for ethyl 4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-2-(3-methylbutyl)-3-(2-methylpropyl)-5-oxofuran-2-carboxylate is CCOC(=O)C1(CCC(C)C)OC(=O)C(O/C=C/C(=O)OC)=C1CC(C)C.
What is the InChIKey of ethyl 4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-2-(3-methylbutyl)-3-(2-methylpropyl)-5-oxofuran-2-carboxylate?
The InChIKey is VKXWIYNQODPNCE-PKNBQFBNSA-N. The full InChI is InChI=1S/C20H30O7/c1-7-25-19(23)20(10-8-13(2)3)15(12-14(4)5)17(18(22)27-20)26-11-9-16(21)24-6/h9,11,13-14H,7-8,10,12H2,1-6H3/b11-9+.
What are the key properties of ethyl 4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-2-(3-methylbutyl)-3-(2-methylpropyl)-5-oxofuran-2-carboxylate?
ethyl 4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-2-(3-methylbutyl)-3-(2-methylpropyl)-5-oxofuran-2-carboxylate has a molecular weight of 382.45 g/mol, XLogP of 3.28, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-2-(3-methylbutyl)-3-(2-methylpropyl)-5-oxofuran-2-carboxylate is sourced from PubChem (CID 102273424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).