6-(3-ethoxy-3-methylbut-1-enyl)-7-methoxychromen-2-one

C17H20O4 — CID 162950846

IUPAC6-(3-ethoxy-3-methylbut-1-enyl)-7-methoxychromen-2-one
SMILESCCOC(C)(C)C=Cc1cc2ccc(=O)oc2cc1OC
InChIInChI=1S/C17H20O4/c1-5-20-17(2,3)9-8-13-10-12-6-7-16(18)21-15(12)11-14(13)19-4/h6-11H,5H2,1-4H3
InChIKeyBAIKIOHEOXKBCN-UHFFFAOYSA-N
MW288.34 g/mol
LogP3.63
Rot. Bonds5

About 6-(3-ethoxy-3-methylbut-1-enyl)-7-methoxychromen-2-one

6-(3-ethoxy-3-methylbut-1-enyl)-7-methoxychromen-2-one (PubChem CID 162950846) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is 6-(3-ethoxy-3-methylbut-1-enyl)-7-methoxychromen-2-one.

Molecular Properties

Compound Name6-(3-ethoxy-3-methylbut-1-enyl)-7-methoxychromen-2-one
PubChem CID162950846
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name6-(3-ethoxy-3-methylbut-1-enyl)-7-methoxychromen-2-one
SMILESCCOC(C)(C)C=Cc1cc2ccc(=O)oc2cc1OC
InChIInChI=1S/C17H20O4/c1-5-20-17(2,3)9-8-13-10-12-6-7-16(18)21-15(12)11-14(13)19-4/h6-11H,5H2,1-4H3
InChIKeyBAIKIOHEOXKBCN-UHFFFAOYSA-N
XLogP3.63
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-methoxy-6-[(E)-3-methoxy-3-methylbut-1-enyl]chromen-2-one
CID 14212556
6,7-dimethoxychromen-2-one
CID 159563577
sodium;6,7-dimethoxychromen-2-one;chloride
CID 174522152
3-methoxyfuro[3,2-g]chromen-7-one
CID 12896811
6-[(Z)-2-methoxyethenyl]-7-methylchromen-2-one
CID 5319497
7-butoxy-2-oxochromene-6-carbaldehyde
CID 88582324
6-hydroxy-7-(2-methylbut-3-en-2-yloxy)chromen-2-one
CID 71318720
2,5-dihydroxy-4-methoxybenzaldehyde;6-hydroxy-7-methoxychromen-2-one
CID 160954791
7-ethoxy-6-hydroxychromen-2-one
CID 13031686
6-[(2S)-2-hydroxy-3-methoxy-3-methylbutyl]-7-methoxychromen-2-one
CID 101119214
6-(3-hydroxy-2-methoxy-3-methylbutyl)-7-methoxychromen-2-one
CID 162970298
7-methoxy-6-nitrochromen-2-one
CID 10656586

Frequently Asked Questions

What is the IUPAC name of 6-(3-ethoxy-3-methylbut-1-enyl)-7-methoxychromen-2-one?
The IUPAC name of 6-(3-ethoxy-3-methylbut-1-enyl)-7-methoxychromen-2-one (CID 162950846) is 6-(3-ethoxy-3-methylbut-1-enyl)-7-methoxychromen-2-one.
What is the SMILES notation for 6-(3-ethoxy-3-methylbut-1-enyl)-7-methoxychromen-2-one?
The canonical SMILES for 6-(3-ethoxy-3-methylbut-1-enyl)-7-methoxychromen-2-one is CCOC(C)(C)C=Cc1cc2ccc(=O)oc2cc1OC.
What is the InChIKey of 6-(3-ethoxy-3-methylbut-1-enyl)-7-methoxychromen-2-one?
The InChIKey is BAIKIOHEOXKBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4/c1-5-20-17(2,3)9-8-13-10-12-6-7-16(18)21-15(12)11-14(13)19-4/h6-11H,5H2,1-4H3.
What are the key properties of 6-(3-ethoxy-3-methylbut-1-enyl)-7-methoxychromen-2-one?
6-(3-ethoxy-3-methylbut-1-enyl)-7-methoxychromen-2-one has a molecular weight of 288.34 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethoxy-3-methylbut-1-enyl)-7-methoxychromen-2-one is sourced from PubChem (CID 162950846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).