(2E,7E)-8-(4-methyl-2,5-dioxofuran-3-yl)octa-2,7-dienoic acid

C13H14O5 — CID 11593996

IUPAC(2E,7E)-8-(4-methyl-2,5-dioxofuran-3-yl)octa-2,7-dienoic acid
SMILESCC1=C(/C=C/CCC/C=C/C(=O)O)C(=O)OC1=O
InChIInChI=1S/C13H14O5/c1-9-10(13(17)18-12(9)16)7-5-3-2-4-6-8-11(14)15/h5-8H,2-4H2,1H3,(H,14,15)/b7-5+,8-6+
InChIKeyHCSKILVSDLILBO-KQQUZDAGSA-N
MW250.25 g/mol
LogP1.75
Rot. Bonds6

About (2E,7E)-8-(4-methyl-2,5-dioxofuran-3-yl)octa-2,7-dienoic acid

(2E,7E)-8-(4-methyl-2,5-dioxofuran-3-yl)octa-2,7-dienoic acid (PubChem CID 11593996) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is (2E,7E)-8-(4-methyl-2,5-dioxofuran-3-yl)octa-2,7-dienoic acid.

Molecular Properties

Compound Name(2E,7E)-8-(4-methyl-2,5-dioxofuran-3-yl)octa-2,7-dienoic acid
PubChem CID11593996
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Name(2E,7E)-8-(4-methyl-2,5-dioxofuran-3-yl)octa-2,7-dienoic acid
SMILESCC1=C(/C=C/CCC/C=C/C(=O)O)C(=O)OC1=O
InChIInChI=1S/C13H14O5/c1-9-10(13(17)18-12(9)16)7-5-3-2-4-6-8-11(14)15/h5-8H,2-4H2,1H3,(H,14,15)/b7-5+,8-6+
InChIKeyHCSKILVSDLILBO-KQQUZDAGSA-N
XLogP1.75
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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,7E)-8-(4-methyl-2,5-dioxofuran-3-yl)octa-2,7-dienoic acid?
The IUPAC name of (2E,7E)-8-(4-methyl-2,5-dioxofuran-3-yl)octa-2,7-dienoic acid (CID 11593996) is (2E,7E)-8-(4-methyl-2,5-dioxofuran-3-yl)octa-2,7-dienoic acid.
What is the SMILES notation for (2E,7E)-8-(4-methyl-2,5-dioxofuran-3-yl)octa-2,7-dienoic acid?
The canonical SMILES for (2E,7E)-8-(4-methyl-2,5-dioxofuran-3-yl)octa-2,7-dienoic acid is CC1=C(/C=C/CCC/C=C/C(=O)O)C(=O)OC1=O.
What is the InChIKey of (2E,7E)-8-(4-methyl-2,5-dioxofuran-3-yl)octa-2,7-dienoic acid?
The InChIKey is HCSKILVSDLILBO-KQQUZDAGSA-N. The full InChI is InChI=1S/C13H14O5/c1-9-10(13(17)18-12(9)16)7-5-3-2-4-6-8-11(14)15/h5-8H,2-4H2,1H3,(H,14,15)/b7-5+,8-6+.
What are the key properties of (2E,7E)-8-(4-methyl-2,5-dioxofuran-3-yl)octa-2,7-dienoic acid?
(2E,7E)-8-(4-methyl-2,5-dioxofuran-3-yl)octa-2,7-dienoic acid has a molecular weight of 250.25 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,7E)-8-(4-methyl-2,5-dioxofuran-3-yl)octa-2,7-dienoic acid is sourced from PubChem (CID 11593996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).