5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxychromen-2-one

C20H24O4 — CID 6441377

IUPAC5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxychromen-2-one
SMILESCOc1cc(OC/C=C(\C)CCC=C(C)C)c2ccc(=O)oc2c1
InChIInChI=1S/C20H24O4/c1-14(2)6-5-7-15(3)10-11-23-18-12-16(22-4)13-19-17(18)8-9-20(21)24-19/h6,8-10,12-13H,5,7,11H2,1-4H3/b15-10+
InChIKeyWXUOSNJWDJOHGW-XNTDXEJSSA-N
MW328.41 g/mol
LogP4.87
Rot. Bonds7

About 5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxychromen-2-one

5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxychromen-2-one (PubChem CID 6441377) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is 5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxychromen-2-one.

Molecular Properties

Compound Name5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxychromen-2-one
PubChem CID6441377
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Name5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxychromen-2-one
SMILESCOc1cc(OC/C=C(\C)CCC=C(C)C)c2ccc(=O)oc2c1
InChIInChI=1S/C20H24O4/c1-14(2)6-5-7-15(3)10-11-23-18-12-16(22-4)13-19-17(18)8-9-20(21)24-19/h6,8-10,12-13H,5,7,11H2,1-4H3/b15-10+
InChIKeyWXUOSNJWDJOHGW-XNTDXEJSSA-N
XLogP4.87
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 54.87
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'}

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Related Compounds

Coumaphos
CID 2871
Coumarin
CID 323
Osthol
CID 10228
4-Methylumbelliferone
CID 5280567
6-Methylcoumarin
CID 7092
Scoparone
CID 8417
5,7-Dimethoxycoumarin
CID 2775
Umbelliferone
CID 5281426
(+)-Marmesin
CID 334704
1'-Acetoxychavicol Acetate
CID 119104
Auraptene
CID 1550607
Haloxon
CID 9454

Frequently Asked Questions

What is the IUPAC name of 5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxychromen-2-one?
The IUPAC name of 5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxychromen-2-one (CID 6441377) is 5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxychromen-2-one.
What is the SMILES notation for 5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxychromen-2-one?
The canonical SMILES for 5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxychromen-2-one is COc1cc(OC/C=C(\C)CCC=C(C)C)c2ccc(=O)oc2c1.
What is the InChIKey of 5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxychromen-2-one?
The InChIKey is WXUOSNJWDJOHGW-XNTDXEJSSA-N. The full InChI is InChI=1S/C20H24O4/c1-14(2)6-5-7-15(3)10-11-23-18-12-16(22-4)13-19-17(18)8-9-20(21)24-19/h6,8-10,12-13H,5,7,11H2,1-4H3/b15-10+.
What are the key properties of 5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxychromen-2-one?
5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxychromen-2-one has a molecular weight of 328.41 g/mol, XLogP of 4.87, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxychromen-2-one is sourced from PubChem (CID 6441377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).