(E,6Z)-6-[(4E,8E)-11-(furan-3-yl)-4,8-dimethylundeca-4,8-dienylidene]-2-methylhept-2-enedioic acid

C25H34O5 — CID 10024806

IUPAC(E,6Z)-6-[(4E,8E)-11-(furan-3-yl)-4,8-dimethylundeca-4,8-dienylidene]-2-methylhept-2-enedioic acid
SMILESC/C(=C\CC/C(C)=C/CCc1ccoc1)CC/C=C(/CC/C=C(\C)C(=O)O)C(=O)O
InChIInChI=1S/C25H34O5/c1-19(10-5-13-22-16-17-30-18-22)8-4-9-20(2)11-6-14-23(25(28)29)15-7-12-21(3)24(26)27/h9-10,12,14,16-18H,4-8,11,13,15H2,1-3H3,(H,26,27)(H,28,29)/b19-10+,20-9+,21-12+,23-14-
InChIKeyPDLLQHLQXNHVGF-PPPKPQIRSA-N
MW414.54 g/mol
LogP6.49
Rot. Bonds14

About (E,6Z)-6-[(4E,8E)-11-(furan-3-yl)-4,8-dimethylundeca-4,8-dienylidene]-2-methylhept-2-enedioic acid

(E,6Z)-6-[(4E,8E)-11-(furan-3-yl)-4,8-dimethylundeca-4,8-dienylidene]-2-methylhept-2-enedioic acid (PubChem CID 10024806) has the molecular formula C25H34O5 and a molecular weight of 414.54 g/mol. Its IUPAC name is (E,6Z)-6-[(4E,8E)-11-(furan-3-yl)-4,8-dimethylundeca-4,8-dienylidene]-2-methylhept-2-enedioic acid.

Molecular Properties

Compound Name(E,6Z)-6-[(4E,8E)-11-(furan-3-yl)-4,8-dimethylundeca-4,8-dienylidene]-2-methylhept-2-enedioic acid
PubChem CID10024806
Molecular FormulaC25H34O5
Molecular Weight414.54 g/mol
Exact Mass414.24
IUPAC Name(E,6Z)-6-[(4E,8E)-11-(furan-3-yl)-4,8-dimethylundeca-4,8-dienylidene]-2-methylhept-2-enedioic acid
SMILESC/C(=C\CC/C(C)=C/CCc1ccoc1)CC/C=C(/CC/C=C(\C)C(=O)O)C(=O)O
InChIInChI=1S/C25H34O5/c1-19(10-5-13-22-16-17-30-18-22)8-4-9-20(2)11-6-14-23(25(28)29)15-7-12-21(3)24(26)27/h9-10,12,14,16-18H,4-8,11,13,15H2,1-3H3,(H,26,27)(H,28,29)/b19-10+,20-9+,21-12+,23-14-
InChIKeyPDLLQHLQXNHVGF-PPPKPQIRSA-N
XLogP6.49
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.54
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 54685522

Frequently Asked Questions

What is the IUPAC name of (E,6Z)-6-[(4E,8E)-11-(furan-3-yl)-4,8-dimethylundeca-4,8-dienylidene]-2-methylhept-2-enedioic acid?
The IUPAC name of (E,6Z)-6-[(4E,8E)-11-(furan-3-yl)-4,8-dimethylundeca-4,8-dienylidene]-2-methylhept-2-enedioic acid (CID 10024806) is (E,6Z)-6-[(4E,8E)-11-(furan-3-yl)-4,8-dimethylundeca-4,8-dienylidene]-2-methylhept-2-enedioic acid.
What is the SMILES notation for (E,6Z)-6-[(4E,8E)-11-(furan-3-yl)-4,8-dimethylundeca-4,8-dienylidene]-2-methylhept-2-enedioic acid?
The canonical SMILES for (E,6Z)-6-[(4E,8E)-11-(furan-3-yl)-4,8-dimethylundeca-4,8-dienylidene]-2-methylhept-2-enedioic acid is C/C(=C\CC/C(C)=C/CCc1ccoc1)CC/C=C(/CC/C=C(\C)C(=O)O)C(=O)O.
What is the InChIKey of (E,6Z)-6-[(4E,8E)-11-(furan-3-yl)-4,8-dimethylundeca-4,8-dienylidene]-2-methylhept-2-enedioic acid?
The InChIKey is PDLLQHLQXNHVGF-PPPKPQIRSA-N. The full InChI is InChI=1S/C25H34O5/c1-19(10-5-13-22-16-17-30-18-22)8-4-9-20(2)11-6-14-23(25(28)29)15-7-12-21(3)24(26)27/h9-10,12,14,16-18H,4-8,11,13,15H2,1-3H3,(H,26,27)(H,28,29)/b19-10+,20-9+,21-12+,23-14-.
What are the key properties of (E,6Z)-6-[(4E,8E)-11-(furan-3-yl)-4,8-dimethylundeca-4,8-dienylidene]-2-methylhept-2-enedioic acid?
(E,6Z)-6-[(4E,8E)-11-(furan-3-yl)-4,8-dimethylundeca-4,8-dienylidene]-2-methylhept-2-enedioic acid has a molecular weight of 414.54 g/mol, XLogP of 6.49, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6Z)-6-[(4E,8E)-11-(furan-3-yl)-4,8-dimethylundeca-4,8-dienylidene]-2-methylhept-2-enedioic acid is sourced from PubChem (CID 10024806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).