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

C13H16O7 — CID 11580061

IUPACmethyl 2-ethyl-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-3-methyl-5-oxofuran-2-carboxylate
SMILESCCC1(C(=O)OC)OC(=O)C(O/C=C/C(=O)OC)=C1C
InChIInChI=1S/C13H16O7/c1-5-13(12(16)18-4)8(2)10(11(15)20-13)19-7-6-9(14)17-3/h6-7H,5H2,1-4H3/b7-6+
InChIKeyYFZMMFUBTSSKQA-VOTSOKGWSA-N
MW284.26 g/mol
LogP0.84
Rot. Bonds5

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

methyl 2-ethyl-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-3-methyl-5-oxofuran-2-carboxylate (PubChem CID 11580061) has the molecular formula C13H16O7 and a molecular weight of 284.26 g/mol. Its IUPAC name is methyl 2-ethyl-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-3-methyl-5-oxofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-3-methyl-5-oxofuran-2-carboxylate
PubChem CID11580061
Molecular FormulaC13H16O7
Molecular Weight284.26 g/mol
Exact Mass284.09
IUPAC Namemethyl 2-ethyl-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-3-methyl-5-oxofuran-2-carboxylate
SMILESCCC1(C(=O)OC)OC(=O)C(O/C=C/C(=O)OC)=C1C
InChIInChI=1S/C13H16O7/c1-5-13(12(16)18-4)8(2)10(11(15)20-13)19-7-6-9(14)17-3/h6-7H,5H2,1-4H3/b7-6+
InChIKeyYFZMMFUBTSSKQA-VOTSOKGWSA-N
XLogP0.84
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 50.84
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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Launch Full Analysis

Related Compounds

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CID 10760
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Aspersclerotiorone A
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Aspersclerotiorone B
CID 139590803
Ethyl 2-methyl-5-oxo-4-prop-2-enoxyfuran-2-carboxylate
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CID 53235650
methyl (E)-4-(2,5-dimethyl-3-oxofuran-2-yl)but-2-enoate
CID 100994425
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CID 129744567
5-Ethoxycarbonyl-3-methyl-2-oxofuran-3-olate
CID 134939003
methyl (2Z)-2-acetyloxy-2-(4-ethenyl-2-oxooxolan-3-ylidene)acetate
CID 135056854
ethyl (3R,4S)-4-methyl-2-oxo-3-propan-2-yl-3,4-dihydropyran-6-carboxylate
CID 135075603

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-3-methyl-5-oxofuran-2-carboxylate?
The IUPAC name of methyl 2-ethyl-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-3-methyl-5-oxofuran-2-carboxylate (CID 11580061) is methyl 2-ethyl-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-3-methyl-5-oxofuran-2-carboxylate.
What is the SMILES notation for methyl 2-ethyl-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-3-methyl-5-oxofuran-2-carboxylate?
The canonical SMILES for methyl 2-ethyl-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-3-methyl-5-oxofuran-2-carboxylate is CCC1(C(=O)OC)OC(=O)C(O/C=C/C(=O)OC)=C1C.
What is the InChIKey of methyl 2-ethyl-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-3-methyl-5-oxofuran-2-carboxylate?
The InChIKey is YFZMMFUBTSSKQA-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H16O7/c1-5-13(12(16)18-4)8(2)10(11(15)20-13)19-7-6-9(14)17-3/h6-7H,5H2,1-4H3/b7-6+.
What are the key properties of methyl 2-ethyl-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-3-methyl-5-oxofuran-2-carboxylate?
methyl 2-ethyl-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-3-methyl-5-oxofuran-2-carboxylate has a molecular weight of 284.26 g/mol, XLogP of 0.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-3-methyl-5-oxofuran-2-carboxylate is sourced from PubChem (CID 11580061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).