(8E)-2-[(1E)-2,4-dimethylpenta-1,3-dienyl]-2-methyl-8-[(2Z)-penta-2,4-dienylidene]-3,4-dihydrochromene-5,6-dione

C22H26O3 — CID 89284076

IUPAC(8E)-2-[(1E)-2,4-dimethylpenta-1,3-dienyl]-2-methyl-8-[(2Z)-penta-2,4-dienylidene]-3,4-dihydrochromene-5,6-dione
SMILESC=C/C=C\C=C1/CC(=O)C(=O)C2=C1OC(C)(/C=C(\C)C=C(C)C)CC2
InChIInChI=1S/C22H26O3/c1-6-7-8-9-17-13-19(23)20(24)18-10-11-22(5,25-21(17)18)14-16(4)12-15(2)3/h6-9,12,14H,1,10-11,13H2,2-5H3/b8-7-,16-14+,17-9+
InChIKeyCRLSBDPNWLZFOK-ZBGYPHSASA-N
MW338.45 g/mol
LogP4.93
Rot. Bonds4

About (8E)-2-[(1E)-2,4-dimethylpenta-1,3-dienyl]-2-methyl-8-[(2Z)-penta-2,4-dienylidene]-3,4-dihydrochromene-5,6-dione

(8E)-2-[(1E)-2,4-dimethylpenta-1,3-dienyl]-2-methyl-8-[(2Z)-penta-2,4-dienylidene]-3,4-dihydrochromene-5,6-dione (PubChem CID 89284076) has the molecular formula C22H26O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is (8E)-2-[(1E)-2,4-dimethylpenta-1,3-dienyl]-2-methyl-8-[(2Z)-penta-2,4-dienylidene]-3,4-dihydrochromene-5,6-dione.

Molecular Properties

Compound Name(8E)-2-[(1E)-2,4-dimethylpenta-1,3-dienyl]-2-methyl-8-[(2Z)-penta-2,4-dienylidene]-3,4-dihydrochromene-5,6-dione
PubChem CID89284076
Molecular FormulaC22H26O3
Molecular Weight338.45 g/mol
Exact Mass338.19
IUPAC Name(8E)-2-[(1E)-2,4-dimethylpenta-1,3-dienyl]-2-methyl-8-[(2Z)-penta-2,4-dienylidene]-3,4-dihydrochromene-5,6-dione
SMILESC=C/C=C\C=C1/CC(=O)C(=O)C2=C1OC(C)(/C=C(\C)C=C(C)C)CC2
InChIInChI=1S/C22H26O3/c1-6-7-8-9-17-13-19(23)20(24)18-10-11-22(5,25-21(17)18)14-16(4)12-15(2)3/h6-9,12,14H,1,10-11,13H2,2-5H3/b8-7-,16-14+,17-9+
InChIKeyCRLSBDPNWLZFOK-ZBGYPHSASA-N
XLogP4.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8E)-2-[(1E)-2,4-dimethylpenta-1,3-dienyl]-2-methyl-8-[(2Z)-penta-2,4-dienylidene]-3,4-dihydrochromene-5,6-dione?
The IUPAC name of (8E)-2-[(1E)-2,4-dimethylpenta-1,3-dienyl]-2-methyl-8-[(2Z)-penta-2,4-dienylidene]-3,4-dihydrochromene-5,6-dione (CID 89284076) is (8E)-2-[(1E)-2,4-dimethylpenta-1,3-dienyl]-2-methyl-8-[(2Z)-penta-2,4-dienylidene]-3,4-dihydrochromene-5,6-dione.
What is the SMILES notation for (8E)-2-[(1E)-2,4-dimethylpenta-1,3-dienyl]-2-methyl-8-[(2Z)-penta-2,4-dienylidene]-3,4-dihydrochromene-5,6-dione?
The canonical SMILES for (8E)-2-[(1E)-2,4-dimethylpenta-1,3-dienyl]-2-methyl-8-[(2Z)-penta-2,4-dienylidene]-3,4-dihydrochromene-5,6-dione is C=C/C=C\C=C1/CC(=O)C(=O)C2=C1OC(C)(/C=C(\C)C=C(C)C)CC2.
What is the InChIKey of (8E)-2-[(1E)-2,4-dimethylpenta-1,3-dienyl]-2-methyl-8-[(2Z)-penta-2,4-dienylidene]-3,4-dihydrochromene-5,6-dione?
The InChIKey is CRLSBDPNWLZFOK-ZBGYPHSASA-N. The full InChI is InChI=1S/C22H26O3/c1-6-7-8-9-17-13-19(23)20(24)18-10-11-22(5,25-21(17)18)14-16(4)12-15(2)3/h6-9,12,14H,1,10-11,13H2,2-5H3/b8-7-,16-14+,17-9+.
What are the key properties of (8E)-2-[(1E)-2,4-dimethylpenta-1,3-dienyl]-2-methyl-8-[(2Z)-penta-2,4-dienylidene]-3,4-dihydrochromene-5,6-dione?
(8E)-2-[(1E)-2,4-dimethylpenta-1,3-dienyl]-2-methyl-8-[(2Z)-penta-2,4-dienylidene]-3,4-dihydrochromene-5,6-dione has a molecular weight of 338.45 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8E)-2-[(1E)-2,4-dimethylpenta-1,3-dienyl]-2-methyl-8-[(2Z)-penta-2,4-dienylidene]-3,4-dihydrochromene-5,6-dione is sourced from PubChem (CID 89284076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).