methyl 5-(5-ethoxy-5-oxopenta-1,3-dienyl)-2-methylfuran-3-carboxylate

C14H16O5 — CID 114193753

IUPACmethyl 5-(5-ethoxy-5-oxopenta-1,3-dienyl)-2-methylfuran-3-carboxylate
SMILESCCOC(=O)C=CC=Cc1cc(C(=O)OC)c(C)o1
InChIInChI=1S/C14H16O5/c1-4-18-13(15)8-6-5-7-11-9-12(10(2)19-11)14(16)17-3/h5-9H,4H2,1-3H3
InChIKeyYPMSTHZDCLVMQM-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.51
Rot. Bonds5

About methyl 5-(5-ethoxy-5-oxopenta-1,3-dienyl)-2-methylfuran-3-carboxylate

methyl 5-(5-ethoxy-5-oxopenta-1,3-dienyl)-2-methylfuran-3-carboxylate (PubChem CID 114193753) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is methyl 5-(5-ethoxy-5-oxopenta-1,3-dienyl)-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(5-ethoxy-5-oxopenta-1,3-dienyl)-2-methylfuran-3-carboxylate
PubChem CID114193753
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Namemethyl 5-(5-ethoxy-5-oxopenta-1,3-dienyl)-2-methylfuran-3-carboxylate
SMILESCCOC(=O)C=CC=Cc1cc(C(=O)OC)c(C)o1
InChIInChI=1S/C14H16O5/c1-4-18-13(15)8-6-5-7-11-9-12(10(2)19-11)14(16)17-3/h5-9H,4H2,1-3H3
InChIKeyYPMSTHZDCLVMQM-UHFFFAOYSA-N
XLogP2.51
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 methyl 5-(5-ethoxy-5-oxopenta-1,3-dienyl)-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-(5-ethoxy-5-oxopenta-1,3-dienyl)-2-methylfuran-3-carboxylate (CID 114193753) is methyl 5-(5-ethoxy-5-oxopenta-1,3-dienyl)-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-(5-ethoxy-5-oxopenta-1,3-dienyl)-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-(5-ethoxy-5-oxopenta-1,3-dienyl)-2-methylfuran-3-carboxylate is CCOC(=O)C=CC=Cc1cc(C(=O)OC)c(C)o1.
What is the InChIKey of methyl 5-(5-ethoxy-5-oxopenta-1,3-dienyl)-2-methylfuran-3-carboxylate?
The InChIKey is YPMSTHZDCLVMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5/c1-4-18-13(15)8-6-5-7-11-9-12(10(2)19-11)14(16)17-3/h5-9H,4H2,1-3H3.
What are the key properties of methyl 5-(5-ethoxy-5-oxopenta-1,3-dienyl)-2-methylfuran-3-carboxylate?
methyl 5-(5-ethoxy-5-oxopenta-1,3-dienyl)-2-methylfuran-3-carboxylate has a molecular weight of 264.28 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(5-ethoxy-5-oxopenta-1,3-dienyl)-2-methylfuran-3-carboxylate is sourced from PubChem (CID 114193753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).