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

C20H24O4 — CID 5319406

IUPAC7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-6-methoxychromen-2-one
SMILESCOc1cc2ccc(=O)oc2cc1OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C20H24O4/c1-14(2)6-5-7-15(3)10-11-23-19-13-17-16(12-18(19)22-4)8-9-20(21)24-17/h6,8-10,12-13H,5,7,11H2,1-4H3/b15-10+
InChIKeyNLNMITFNBJXRRP-XNTDXEJSSA-N
MW328.41 g/mol
LogP4.87
Rot. Bonds7

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

7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-6-methoxychromen-2-one (PubChem CID 5319406) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is 7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-6-methoxychromen-2-one.

Molecular Properties

Compound Name7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-6-methoxychromen-2-one
PubChem CID5319406
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Name7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-6-methoxychromen-2-one
SMILESCOc1cc2ccc(=O)oc2cc1OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C20H24O4/c1-14(2)6-5-7-15(3)10-11-23-19-13-17-16(12-18(19)22-4)8-9-20(21)24-17/h6,8-10,12-13H,5,7,11H2,1-4H3/b15-10+
InChIKeyNLNMITFNBJXRRP-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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Frequently Asked Questions

What is the IUPAC name of 7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-6-methoxychromen-2-one?
The IUPAC name of 7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-6-methoxychromen-2-one (CID 5319406) is 7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-6-methoxychromen-2-one.
What is the SMILES notation for 7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-6-methoxychromen-2-one?
The canonical SMILES for 7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-6-methoxychromen-2-one is COc1cc2ccc(=O)oc2cc1OC/C=C(\C)CCC=C(C)C.
What is the InChIKey of 7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-6-methoxychromen-2-one?
The InChIKey is NLNMITFNBJXRRP-XNTDXEJSSA-N. The full InChI is InChI=1S/C20H24O4/c1-14(2)6-5-7-15(3)10-11-23-19-13-17-16(12-18(19)22-4)8-9-20(21)24-17/h6,8-10,12-13H,5,7,11H2,1-4H3/b15-10+.
What are the key properties of 7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-6-methoxychromen-2-one?
7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-6-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 7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-6-methoxychromen-2-one is sourced from PubChem (CID 5319406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).