dimethyl (E,4E)-4-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]pent-2-enedioate

C13H14O7 — CID 163263382

IUPACdimethyl (E,4E)-4-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]pent-2-enedioate
SMILESCOC(=O)/C=C/C(=C\OC1C=C(C)C(=O)O1)C(=O)OC
InChIInChI=1S/C13H14O7/c1-8-6-11(20-12(8)15)19-7-9(13(16)18-3)4-5-10(14)17-2/h4-7,11H,1-3H3/b5-4+,9-7+
InChIKeyAJNNVMLYNYCQDS-NNMZAIBHSA-N
MW282.25 g/mol
LogP0.62
Rot. Bonds5

About dimethyl (E,4E)-4-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]pent-2-enedioate

dimethyl (E,4E)-4-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]pent-2-enedioate (PubChem CID 163263382) has the molecular formula C13H14O7 and a molecular weight of 282.25 g/mol. Its IUPAC name is dimethyl (E,4E)-4-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]pent-2-enedioate.

Molecular Properties

Compound Namedimethyl (E,4E)-4-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]pent-2-enedioate
PubChem CID163263382
Molecular FormulaC13H14O7
Molecular Weight282.25 g/mol
Exact Mass282.07
IUPAC Namedimethyl (E,4E)-4-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]pent-2-enedioate
SMILESCOC(=O)/C=C/C(=C\OC1C=C(C)C(=O)O1)C(=O)OC
InChIInChI=1S/C13H14O7/c1-8-6-11(20-12(8)15)19-7-9(13(16)18-3)4-5-10(14)17-2/h4-7,11H,1-3H3/b5-4+,9-7+
InChIKeyAJNNVMLYNYCQDS-NNMZAIBHSA-N
XLogP0.62
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 50.62
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (E,4E)-4-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]pent-2-enedioate?
The IUPAC name of dimethyl (E,4E)-4-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]pent-2-enedioate (CID 163263382) is dimethyl (E,4E)-4-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]pent-2-enedioate.
What is the SMILES notation for dimethyl (E,4E)-4-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]pent-2-enedioate?
The canonical SMILES for dimethyl (E,4E)-4-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]pent-2-enedioate is COC(=O)/C=C/C(=C\OC1C=C(C)C(=O)O1)C(=O)OC.
What is the InChIKey of dimethyl (E,4E)-4-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]pent-2-enedioate?
The InChIKey is AJNNVMLYNYCQDS-NNMZAIBHSA-N. The full InChI is InChI=1S/C13H14O7/c1-8-6-11(20-12(8)15)19-7-9(13(16)18-3)4-5-10(14)17-2/h4-7,11H,1-3H3/b5-4+,9-7+.
What are the key properties of dimethyl (E,4E)-4-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]pent-2-enedioate?
dimethyl (E,4E)-4-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]pent-2-enedioate has a molecular weight of 282.25 g/mol, XLogP of 0.62, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E,4E)-4-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]pent-2-enedioate is sourced from PubChem (CID 163263382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).