7-methoxy-6-[(E)-3-methoxy-3-methylbut-1-enyl]chromen-2-one

C16H18O4 — CID 14212556

IUPAC7-methoxy-6-[(E)-3-methoxy-3-methylbut-1-enyl]chromen-2-one
SMILESCOc1cc2oc(=O)ccc2cc1/C=C/C(C)(C)OC
InChIInChI=1S/C16H18O4/c1-16(2,19-4)8-7-12-9-11-5-6-15(17)20-14(11)10-13(12)18-3/h5-10H,1-4H3/b8-7+
InChIKeyIMRSLPQVHDFZJC-BQYQJAHWSA-N
MW274.32 g/mol
LogP3.24
Rot. Bonds4

About 7-methoxy-6-[(E)-3-methoxy-3-methylbut-1-enyl]chromen-2-one

7-methoxy-6-[(E)-3-methoxy-3-methylbut-1-enyl]chromen-2-one (PubChem CID 14212556) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is 7-methoxy-6-[(E)-3-methoxy-3-methylbut-1-enyl]chromen-2-one.

Molecular Properties

Compound Name7-methoxy-6-[(E)-3-methoxy-3-methylbut-1-enyl]chromen-2-one
PubChem CID14212556
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Name7-methoxy-6-[(E)-3-methoxy-3-methylbut-1-enyl]chromen-2-one
SMILESCOc1cc2oc(=O)ccc2cc1/C=C/C(C)(C)OC
InChIInChI=1S/C16H18O4/c1-16(2,19-4)8-7-12-9-11-5-6-15(17)20-14(11)10-13(12)18-3/h5-10H,1-4H3/b8-7+
InChIKeyIMRSLPQVHDFZJC-BQYQJAHWSA-N
XLogP3.24
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.24
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

6-(3-ethoxy-3-methylbut-1-enyl)-7-methoxychromen-2-one
CID 162950846
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
7-methoxy-6-nitrochromen-2-one
CID 10656586
6-[(Z)-2-methoxyethenyl]-7-methylchromen-2-one
CID 5319497
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
6-[(2S)-2-hydroxy-3-methoxy-3-methylbutyl]-7-methoxychromen-2-one
CID 101119214
3-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-methoxychromen-2-one
CID 10869021
7-methoxy-6-[(1S,2R)-1,2,3-trihydroxy-3-methylbutyl]chromen-2-one
CID 26176668
6-[(2R,3S)-3-(2-hydroxypropan-2-yl)oxiran-2-yl]-7-methoxychromen-2-one
CID 163036838

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-6-[(E)-3-methoxy-3-methylbut-1-enyl]chromen-2-one?
The IUPAC name of 7-methoxy-6-[(E)-3-methoxy-3-methylbut-1-enyl]chromen-2-one (CID 14212556) is 7-methoxy-6-[(E)-3-methoxy-3-methylbut-1-enyl]chromen-2-one.
What is the SMILES notation for 7-methoxy-6-[(E)-3-methoxy-3-methylbut-1-enyl]chromen-2-one?
The canonical SMILES for 7-methoxy-6-[(E)-3-methoxy-3-methylbut-1-enyl]chromen-2-one is COc1cc2oc(=O)ccc2cc1/C=C/C(C)(C)OC.
What is the InChIKey of 7-methoxy-6-[(E)-3-methoxy-3-methylbut-1-enyl]chromen-2-one?
The InChIKey is IMRSLPQVHDFZJC-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H18O4/c1-16(2,19-4)8-7-12-9-11-5-6-15(17)20-14(11)10-13(12)18-3/h5-10H,1-4H3/b8-7+.
What are the key properties of 7-methoxy-6-[(E)-3-methoxy-3-methylbut-1-enyl]chromen-2-one?
7-methoxy-6-[(E)-3-methoxy-3-methylbut-1-enyl]chromen-2-one has a molecular weight of 274.32 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-6-[(E)-3-methoxy-3-methylbut-1-enyl]chromen-2-one is sourced from PubChem (CID 14212556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).