(E,6E)-2-(4-methylpent-3-enyl)-6-[3-(5-oxo-2H-furan-3-yl)propylidene]hept-2-enedioic acid

C20H26O6 — CID 15520989

IUPAC(E,6E)-2-(4-methylpent-3-enyl)-6-[3-(5-oxo-2H-furan-3-yl)propylidene]hept-2-enedioic acid
SMILESCC(C)=CCC/C(=C\CC/C(=C\CCC1=CC(=O)OC1)C(=O)O)C(=O)O
InChIInChI=1S/C20H26O6/c1-14(2)6-3-8-16(19(22)23)10-5-11-17(20(24)25)9-4-7-15-12-18(21)26-13-15/h6,9-10,12H,3-5,7-8,11,13H2,1-2H3,(H,22,23)(H,24,25)/b16-10+,17-9+
InChIKeyOOEGASWQMOHZOT-ZIFCOWSCSA-N
MW362.42 g/mol
LogP3.80
Rot. Bonds11

About (E,6E)-2-(4-methylpent-3-enyl)-6-[3-(5-oxo-2H-furan-3-yl)propylidene]hept-2-enedioic acid

(E,6E)-2-(4-methylpent-3-enyl)-6-[3-(5-oxo-2H-furan-3-yl)propylidene]hept-2-enedioic acid (PubChem CID 15520989) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is (E,6E)-2-(4-methylpent-3-enyl)-6-[3-(5-oxo-2H-furan-3-yl)propylidene]hept-2-enedioic acid.

Molecular Properties

Compound Name(E,6E)-2-(4-methylpent-3-enyl)-6-[3-(5-oxo-2H-furan-3-yl)propylidene]hept-2-enedioic acid
PubChem CID15520989
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name(E,6E)-2-(4-methylpent-3-enyl)-6-[3-(5-oxo-2H-furan-3-yl)propylidene]hept-2-enedioic acid
SMILESCC(C)=CCC/C(=C\CC/C(=C\CCC1=CC(=O)OC1)C(=O)O)C(=O)O
InChIInChI=1S/C20H26O6/c1-14(2)6-3-8-16(19(22)23)10-5-11-17(20(24)25)9-4-7-15-12-18(21)26-13-15/h6,9-10,12H,3-5,7-8,11,13H2,1-2H3,(H,22,23)(H,24,25)/b16-10+,17-9+
InChIKeyOOEGASWQMOHZOT-ZIFCOWSCSA-N
XLogP3.80
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E,6E)-2-(4-methylpent-3-enyl)-6-[3-(5-oxo-2H-furan-3-yl)propylidene]hept-2-enedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tuberatolide A
CID 50993673
Cavipetin A
CID 14527061
(4E,8E)-11-hydroxy-5,9-dimethyl-12-oxabicyclo[9.2.1]tetradeca-1(14),4,8-trien-13-one
CID 71665736
Cavipetin D
CID 14527064
Manoalogue
CID 6438691
Boletinin I
CID 11154271
Boletinin F
CID 11429615
Manshurolide
CID 14527198
(E,6E)-2-(4-methylpent-3-enyl)-6-[3-(5-oxo-2H-furan-4-yl)propylidene]hept-2-enedioic acid
CID 24799148
(2E,6E)-8-{[(2E,6E)-8-acetoxy-2,6-dimethylocta-2,6-dienoyl]oxy}-2,6-dimethylocta-2,6-dienoic acid
CID 53355888
3-(2-Oxo-2,5-dihydro-3-furanyl)propanoic acid
CID 129609
schizostatin E
CID 9862523

Frequently Asked Questions

What is the IUPAC name of (E,6E)-2-(4-methylpent-3-enyl)-6-[3-(5-oxo-2H-furan-3-yl)propylidene]hept-2-enedioic acid?
The IUPAC name of (E,6E)-2-(4-methylpent-3-enyl)-6-[3-(5-oxo-2H-furan-3-yl)propylidene]hept-2-enedioic acid (CID 15520989) is (E,6E)-2-(4-methylpent-3-enyl)-6-[3-(5-oxo-2H-furan-3-yl)propylidene]hept-2-enedioic acid.
What is the SMILES notation for (E,6E)-2-(4-methylpent-3-enyl)-6-[3-(5-oxo-2H-furan-3-yl)propylidene]hept-2-enedioic acid?
The canonical SMILES for (E,6E)-2-(4-methylpent-3-enyl)-6-[3-(5-oxo-2H-furan-3-yl)propylidene]hept-2-enedioic acid is CC(C)=CCC/C(=C\CC/C(=C\CCC1=CC(=O)OC1)C(=O)O)C(=O)O.
What is the InChIKey of (E,6E)-2-(4-methylpent-3-enyl)-6-[3-(5-oxo-2H-furan-3-yl)propylidene]hept-2-enedioic acid?
The InChIKey is OOEGASWQMOHZOT-ZIFCOWSCSA-N. The full InChI is InChI=1S/C20H26O6/c1-14(2)6-3-8-16(19(22)23)10-5-11-17(20(24)25)9-4-7-15-12-18(21)26-13-15/h6,9-10,12H,3-5,7-8,11,13H2,1-2H3,(H,22,23)(H,24,25)/b16-10+,17-9+.
What are the key properties of (E,6E)-2-(4-methylpent-3-enyl)-6-[3-(5-oxo-2H-furan-3-yl)propylidene]hept-2-enedioic acid?
(E,6E)-2-(4-methylpent-3-enyl)-6-[3-(5-oxo-2H-furan-3-yl)propylidene]hept-2-enedioic acid has a molecular weight of 362.42 g/mol, XLogP of 3.80, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6E)-2-(4-methylpent-3-enyl)-6-[3-(5-oxo-2H-furan-3-yl)propylidene]hept-2-enedioic acid is sourced from PubChem (CID 15520989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).