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

C20H26O6 — CID 15520990

IUPAC(E,6Z)-2-(4-methylpent-3-enyl)-6-[3-(5-oxo-2H-furan-4-yl)propylidene]hept-2-enedioic acid
SMILESCC(C)=CCC/C(=C\CC/C(=C/CCC1=CCOC1=O)C(=O)O)C(=O)O
InChIInChI=1S/C20H26O6/c1-14(2)6-3-7-15(18(21)22)8-4-9-16(19(23)24)10-5-11-17-12-13-26-20(17)25/h6,8,10,12H,3-5,7,9,11,13H2,1-2H3,(H,21,22)(H,23,24)/b15-8+,16-10-
InChIKeyPNULYALODGNHHJ-BAEUGAPFSA-N
MW362.42 g/mol
LogP3.80
Rot. Bonds11

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

(E,6Z)-2-(4-methylpent-3-enyl)-6-[3-(5-oxo-2H-furan-4-yl)propylidene]hept-2-enedioic acid (PubChem CID 15520990) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is (E,6Z)-2-(4-methylpent-3-enyl)-6-[3-(5-oxo-2H-furan-4-yl)propylidene]hept-2-enedioic acid.

Molecular Properties

Compound Name(E,6Z)-2-(4-methylpent-3-enyl)-6-[3-(5-oxo-2H-furan-4-yl)propylidene]hept-2-enedioic acid
PubChem CID15520990
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name(E,6Z)-2-(4-methylpent-3-enyl)-6-[3-(5-oxo-2H-furan-4-yl)propylidene]hept-2-enedioic acid
SMILESCC(C)=CCC/C(=C\CC/C(=C/CCC1=CCOC1=O)C(=O)O)C(=O)O
InChIInChI=1S/C20H26O6/c1-14(2)6-3-7-15(18(21)22)8-4-9-16(19(23)24)10-5-11-17-12-13-26-20(17)25/h6,8,10,12H,3-5,7,9,11,13H2,1-2H3,(H,21,22)(H,23,24)/b15-8+,16-10-
InChIKeyPNULYALODGNHHJ-BAEUGAPFSA-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,6Z)-2-(4-methylpent-3-enyl)-6-[3-(5-oxo-2H-furan-4-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

Frequently Asked Questions

What is the IUPAC name of (E,6Z)-2-(4-methylpent-3-enyl)-6-[3-(5-oxo-2H-furan-4-yl)propylidene]hept-2-enedioic acid?
The IUPAC name of (E,6Z)-2-(4-methylpent-3-enyl)-6-[3-(5-oxo-2H-furan-4-yl)propylidene]hept-2-enedioic acid (CID 15520990) is (E,6Z)-2-(4-methylpent-3-enyl)-6-[3-(5-oxo-2H-furan-4-yl)propylidene]hept-2-enedioic acid.
What is the SMILES notation for (E,6Z)-2-(4-methylpent-3-enyl)-6-[3-(5-oxo-2H-furan-4-yl)propylidene]hept-2-enedioic acid?
The canonical SMILES for (E,6Z)-2-(4-methylpent-3-enyl)-6-[3-(5-oxo-2H-furan-4-yl)propylidene]hept-2-enedioic acid is CC(C)=CCC/C(=C\CC/C(=C/CCC1=CCOC1=O)C(=O)O)C(=O)O.
What is the InChIKey of (E,6Z)-2-(4-methylpent-3-enyl)-6-[3-(5-oxo-2H-furan-4-yl)propylidene]hept-2-enedioic acid?
The InChIKey is PNULYALODGNHHJ-BAEUGAPFSA-N. The full InChI is InChI=1S/C20H26O6/c1-14(2)6-3-7-15(18(21)22)8-4-9-16(19(23)24)10-5-11-17-12-13-26-20(17)25/h6,8,10,12H,3-5,7,9,11,13H2,1-2H3,(H,21,22)(H,23,24)/b15-8+,16-10-.
What are the key properties of (E,6Z)-2-(4-methylpent-3-enyl)-6-[3-(5-oxo-2H-furan-4-yl)propylidene]hept-2-enedioic acid?
(E,6Z)-2-(4-methylpent-3-enyl)-6-[3-(5-oxo-2H-furan-4-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,6Z)-2-(4-methylpent-3-enyl)-6-[3-(5-oxo-2H-furan-4-yl)propylidene]hept-2-enedioic acid is sourced from PubChem (CID 15520990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).