6-methyl-2-[2-(5-methyl-2-oxochromen-4-yl)oxyethylidene]-5-oxohept-6-enal

C20H20O5 — CID 163023705

IUPAC6-methyl-2-[2-(5-methyl-2-oxochromen-4-yl)oxyethylidene]-5-oxohept-6-enal
SMILESC=C(C)C(=O)CCC(C=O)=CCOc1cc(=O)oc2cccc(C)c12
InChIInChI=1S/C20H20O5/c1-13(2)16(22)8-7-15(12-21)9-10-24-18-11-19(23)25-17-6-4-5-14(3)20(17)18/h4-6,9,11-12H,1,7-8,10H2,2-3H3
InChIKeyIXOGBQKENCHXCF-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.53
Rot. Bonds8

About 6-methyl-2-[2-(5-methyl-2-oxochromen-4-yl)oxyethylidene]-5-oxohept-6-enal

6-methyl-2-[2-(5-methyl-2-oxochromen-4-yl)oxyethylidene]-5-oxohept-6-enal (PubChem CID 163023705) has the molecular formula C20H20O5 and a molecular weight of 340.38 g/mol. Its IUPAC name is 6-methyl-2-[2-(5-methyl-2-oxochromen-4-yl)oxyethylidene]-5-oxohept-6-enal.

Molecular Properties

Compound Name6-methyl-2-[2-(5-methyl-2-oxochromen-4-yl)oxyethylidene]-5-oxohept-6-enal
PubChem CID163023705
Molecular FormulaC20H20O5
Molecular Weight340.38 g/mol
Exact Mass340.13
IUPAC Name6-methyl-2-[2-(5-methyl-2-oxochromen-4-yl)oxyethylidene]-5-oxohept-6-enal
SMILESC=C(C)C(=O)CCC(C=O)=CCOc1cc(=O)oc2cccc(C)c12
InChIInChI=1S/C20H20O5/c1-13(2)16(22)8-7-15(12-21)9-10-24-18-11-19(23)25-17-6-4-5-14(3)20(17)18/h4-6,9,11-12H,1,7-8,10H2,2-3H3
InChIKeyIXOGBQKENCHXCF-UHFFFAOYSA-N
XLogP3.53
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[2-(5-methyl-2-oxochromen-4-yl)oxyethylidene]-5-oxohept-6-enal?
The IUPAC name of 6-methyl-2-[2-(5-methyl-2-oxochromen-4-yl)oxyethylidene]-5-oxohept-6-enal (CID 163023705) is 6-methyl-2-[2-(5-methyl-2-oxochromen-4-yl)oxyethylidene]-5-oxohept-6-enal.
What is the SMILES notation for 6-methyl-2-[2-(5-methyl-2-oxochromen-4-yl)oxyethylidene]-5-oxohept-6-enal?
The canonical SMILES for 6-methyl-2-[2-(5-methyl-2-oxochromen-4-yl)oxyethylidene]-5-oxohept-6-enal is C=C(C)C(=O)CCC(C=O)=CCOc1cc(=O)oc2cccc(C)c12.
What is the InChIKey of 6-methyl-2-[2-(5-methyl-2-oxochromen-4-yl)oxyethylidene]-5-oxohept-6-enal?
The InChIKey is IXOGBQKENCHXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O5/c1-13(2)16(22)8-7-15(12-21)9-10-24-18-11-19(23)25-17-6-4-5-14(3)20(17)18/h4-6,9,11-12H,1,7-8,10H2,2-3H3.
What are the key properties of 6-methyl-2-[2-(5-methyl-2-oxochromen-4-yl)oxyethylidene]-5-oxohept-6-enal?
6-methyl-2-[2-(5-methyl-2-oxochromen-4-yl)oxyethylidene]-5-oxohept-6-enal has a molecular weight of 340.38 g/mol, XLogP of 3.53, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[2-(5-methyl-2-oxochromen-4-yl)oxyethylidene]-5-oxohept-6-enal is sourced from PubChem (CID 163023705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).