(2E,6E)-8-(2-ethoxy-4-methyl-5-oxofuran-2-yl)-3,7-dimethylocta-2,6-dienoic acid

C17H24O5 — CID 74767940

IUPAC(2E,6E)-8-(2-ethoxy-4-methyl-5-oxofuran-2-yl)-3,7-dimethylocta-2,6-dienoic acid
SMILESCCOC1(C/C(C)=C/CC/C(C)=C/C(=O)O)C=C(C)C(=O)O1
InChIInChI=1S/C17H24O5/c1-5-21-17(11-14(4)16(20)22-17)10-13(3)8-6-7-12(2)9-15(18)19/h8-9,11H,5-7,10H2,1-4H3,(H,18,19)/b12-9+,13-8+
InChIKeyYTRVTHPKWXYBOD-GHEQENTPSA-N
MW308.37 g/mol
LogP3.37
Rot. Bonds8

About (2E,6E)-8-(2-ethoxy-4-methyl-5-oxofuran-2-yl)-3,7-dimethylocta-2,6-dienoic acid

(2E,6E)-8-(2-ethoxy-4-methyl-5-oxofuran-2-yl)-3,7-dimethylocta-2,6-dienoic acid (PubChem CID 74767940) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is (2E,6E)-8-(2-ethoxy-4-methyl-5-oxofuran-2-yl)-3,7-dimethylocta-2,6-dienoic acid.

Molecular Properties

Compound Name(2E,6E)-8-(2-ethoxy-4-methyl-5-oxofuran-2-yl)-3,7-dimethylocta-2,6-dienoic acid
PubChem CID74767940
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Name(2E,6E)-8-(2-ethoxy-4-methyl-5-oxofuran-2-yl)-3,7-dimethylocta-2,6-dienoic acid
SMILESCCOC1(C/C(C)=C/CC/C(C)=C/C(=O)O)C=C(C)C(=O)O1
InChIInChI=1S/C17H24O5/c1-5-21-17(11-14(4)16(20)22-17)10-13(3)8-6-7-12(2)9-15(18)19/h8-9,11H,5-7,10H2,1-4H3,(H,18,19)/b12-9+,13-8+
InChIKeyYTRVTHPKWXYBOD-GHEQENTPSA-N
XLogP3.37
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,6E)-8-(2-ethoxy-4-methyl-5-oxofuran-2-yl)-3,7-dimethylocta-2,6-dienoic acid?
The IUPAC name of (2E,6E)-8-(2-ethoxy-4-methyl-5-oxofuran-2-yl)-3,7-dimethylocta-2,6-dienoic acid (CID 74767940) is (2E,6E)-8-(2-ethoxy-4-methyl-5-oxofuran-2-yl)-3,7-dimethylocta-2,6-dienoic acid.
What is the SMILES notation for (2E,6E)-8-(2-ethoxy-4-methyl-5-oxofuran-2-yl)-3,7-dimethylocta-2,6-dienoic acid?
The canonical SMILES for (2E,6E)-8-(2-ethoxy-4-methyl-5-oxofuran-2-yl)-3,7-dimethylocta-2,6-dienoic acid is CCOC1(C/C(C)=C/CC/C(C)=C/C(=O)O)C=C(C)C(=O)O1.
What is the InChIKey of (2E,6E)-8-(2-ethoxy-4-methyl-5-oxofuran-2-yl)-3,7-dimethylocta-2,6-dienoic acid?
The InChIKey is YTRVTHPKWXYBOD-GHEQENTPSA-N. The full InChI is InChI=1S/C17H24O5/c1-5-21-17(11-14(4)16(20)22-17)10-13(3)8-6-7-12(2)9-15(18)19/h8-9,11H,5-7,10H2,1-4H3,(H,18,19)/b12-9+,13-8+.
What are the key properties of (2E,6E)-8-(2-ethoxy-4-methyl-5-oxofuran-2-yl)-3,7-dimethylocta-2,6-dienoic acid?
(2E,6E)-8-(2-ethoxy-4-methyl-5-oxofuran-2-yl)-3,7-dimethylocta-2,6-dienoic acid has a molecular weight of 308.37 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-8-(2-ethoxy-4-methyl-5-oxofuran-2-yl)-3,7-dimethylocta-2,6-dienoic acid is sourced from PubChem (CID 74767940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).