(E,6E)-6-[3-(furan-3-yl)propylidene]-2-(4-methylpent-3-enyl)hept-2-enedioic acid

C20H26O5 — CID 5469523

IUPAC(E,6E)-6-[3-(furan-3-yl)propylidene]-2-(4-methylpent-3-enyl)hept-2-enedioic acid
SMILESCC(C)=CCC/C(=C\CC/C(=C\CCc1ccoc1)C(=O)O)C(=O)O
InChIInChI=1S/C20H26O5/c1-15(2)6-3-8-17(19(21)22)10-5-11-18(20(23)24)9-4-7-16-12-13-25-14-16/h6,9-10,12-14H,3-5,7-8,11H2,1-2H3,(H,21,22)(H,23,24)/b17-10+,18-9+
InChIKeyQZDPUYWKZQBXTJ-SCNFBCNRSA-N
MW346.42 g/mol
LogP4.76
Rot. Bonds11

About (E,6E)-6-[3-(furan-3-yl)propylidene]-2-(4-methylpent-3-enyl)hept-2-enedioic acid

(E,6E)-6-[3-(furan-3-yl)propylidene]-2-(4-methylpent-3-enyl)hept-2-enedioic acid (PubChem CID 5469523) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is (E,6E)-6-[3-(furan-3-yl)propylidene]-2-(4-methylpent-3-enyl)hept-2-enedioic acid.

Molecular Properties

Compound Name(E,6E)-6-[3-(furan-3-yl)propylidene]-2-(4-methylpent-3-enyl)hept-2-enedioic acid
PubChem CID5469523
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Name(E,6E)-6-[3-(furan-3-yl)propylidene]-2-(4-methylpent-3-enyl)hept-2-enedioic acid
SMILESCC(C)=CCC/C(=C\CC/C(=C\CCc1ccoc1)C(=O)O)C(=O)O
InChIInChI=1S/C20H26O5/c1-15(2)6-3-8-17(19(21)22)10-5-11-18(20(23)24)9-4-7-16-12-13-25-14-16/h6,9-10,12-14H,3-5,7-8,11H2,1-2H3,(H,21,22)(H,23,24)/b17-10+,18-9+
InChIKeyQZDPUYWKZQBXTJ-SCNFBCNRSA-N
XLogP4.76
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 54.76
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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Frequently Asked Questions

What is the IUPAC name of (E,6E)-6-[3-(furan-3-yl)propylidene]-2-(4-methylpent-3-enyl)hept-2-enedioic acid?
The IUPAC name of (E,6E)-6-[3-(furan-3-yl)propylidene]-2-(4-methylpent-3-enyl)hept-2-enedioic acid (CID 5469523) is (E,6E)-6-[3-(furan-3-yl)propylidene]-2-(4-methylpent-3-enyl)hept-2-enedioic acid.
What is the SMILES notation for (E,6E)-6-[3-(furan-3-yl)propylidene]-2-(4-methylpent-3-enyl)hept-2-enedioic acid?
The canonical SMILES for (E,6E)-6-[3-(furan-3-yl)propylidene]-2-(4-methylpent-3-enyl)hept-2-enedioic acid is CC(C)=CCC/C(=C\CC/C(=C\CCc1ccoc1)C(=O)O)C(=O)O.
What is the InChIKey of (E,6E)-6-[3-(furan-3-yl)propylidene]-2-(4-methylpent-3-enyl)hept-2-enedioic acid?
The InChIKey is QZDPUYWKZQBXTJ-SCNFBCNRSA-N. The full InChI is InChI=1S/C20H26O5/c1-15(2)6-3-8-17(19(21)22)10-5-11-18(20(23)24)9-4-7-16-12-13-25-14-16/h6,9-10,12-14H,3-5,7-8,11H2,1-2H3,(H,21,22)(H,23,24)/b17-10+,18-9+.
What are the key properties of (E,6E)-6-[3-(furan-3-yl)propylidene]-2-(4-methylpent-3-enyl)hept-2-enedioic acid?
(E,6E)-6-[3-(furan-3-yl)propylidene]-2-(4-methylpent-3-enyl)hept-2-enedioic acid has a molecular weight of 346.42 g/mol, XLogP of 4.76, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6E)-6-[3-(furan-3-yl)propylidene]-2-(4-methylpent-3-enyl)hept-2-enedioic acid is sourced from PubChem (CID 5469523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).