7-(3,7-dimethylocta-2,5,7-trienoxy)-8-methoxychromen-2-one

C20H22O4 — CID 163030995

IUPAC7-(3,7-dimethylocta-2,5,7-trienoxy)-8-methoxychromen-2-one
SMILESC=C(C)C=CCC(C)=CCOc1ccc2ccc(=O)oc2c1OC
InChIInChI=1S/C20H22O4/c1-14(2)6-5-7-15(3)12-13-23-17-10-8-16-9-11-18(21)24-19(16)20(17)22-4/h5-6,8-12H,1,7,13H2,2-4H3
InChIKeyXTIGDZABYWOAHX-UHFFFAOYSA-N
MW326.39 g/mol
LogP4.65
Rot. Bonds7

About 7-(3,7-dimethylocta-2,5,7-trienoxy)-8-methoxychromen-2-one

7-(3,7-dimethylocta-2,5,7-trienoxy)-8-methoxychromen-2-one (PubChem CID 163030995) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is 7-(3,7-dimethylocta-2,5,7-trienoxy)-8-methoxychromen-2-one.

Molecular Properties

Compound Name7-(3,7-dimethylocta-2,5,7-trienoxy)-8-methoxychromen-2-one
PubChem CID163030995
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Name7-(3,7-dimethylocta-2,5,7-trienoxy)-8-methoxychromen-2-one
SMILESC=C(C)C=CCC(C)=CCOc1ccc2ccc(=O)oc2c1OC
InChIInChI=1S/C20H22O4/c1-14(2)6-5-7-15(3)12-13-23-17-10-8-16-9-11-18(21)24-19(16)20(17)22-4/h5-6,8-12H,1,7,13H2,2-4H3
InChIKeyXTIGDZABYWOAHX-UHFFFAOYSA-N
XLogP4.65
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(3,7-dimethylocta-2,5,7-trienoxy)-8-methoxychromen-2-one?
The IUPAC name of 7-(3,7-dimethylocta-2,5,7-trienoxy)-8-methoxychromen-2-one (CID 163030995) is 7-(3,7-dimethylocta-2,5,7-trienoxy)-8-methoxychromen-2-one.
What is the SMILES notation for 7-(3,7-dimethylocta-2,5,7-trienoxy)-8-methoxychromen-2-one?
The canonical SMILES for 7-(3,7-dimethylocta-2,5,7-trienoxy)-8-methoxychromen-2-one is C=C(C)C=CCC(C)=CCOc1ccc2ccc(=O)oc2c1OC.
What is the InChIKey of 7-(3,7-dimethylocta-2,5,7-trienoxy)-8-methoxychromen-2-one?
The InChIKey is XTIGDZABYWOAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4/c1-14(2)6-5-7-15(3)12-13-23-17-10-8-16-9-11-18(21)24-19(16)20(17)22-4/h5-6,8-12H,1,7,13H2,2-4H3.
What are the key properties of 7-(3,7-dimethylocta-2,5,7-trienoxy)-8-methoxychromen-2-one?
7-(3,7-dimethylocta-2,5,7-trienoxy)-8-methoxychromen-2-one has a molecular weight of 326.39 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,7-dimethylocta-2,5,7-trienoxy)-8-methoxychromen-2-one is sourced from PubChem (CID 163030995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).