5-methoxy-7-(2-methylbut-3-yn-2-yloxy)chromen-2-one

C15H14O4 — CID 11322860

IUPAC5-methoxy-7-(2-methylbut-3-yn-2-yloxy)chromen-2-one
SMILESC#CC(C)(C)Oc1cc(OC)c2ccc(=O)oc2c1
InChIInChI=1S/C15H14O4/c1-5-15(2,3)19-10-8-12(17-4)11-6-7-14(16)18-13(11)9-10/h1,6-9H,2-4H3
InChIKeyOJGXMTXAZXZABJ-UHFFFAOYSA-N
MW258.27 g/mol
LogP2.59
Rot. Bonds3

About 5-methoxy-7-(2-methylbut-3-yn-2-yloxy)chromen-2-one

5-methoxy-7-(2-methylbut-3-yn-2-yloxy)chromen-2-one (PubChem CID 11322860) has the molecular formula C15H14O4 and a molecular weight of 258.27 g/mol. Its IUPAC name is 5-methoxy-7-(2-methylbut-3-yn-2-yloxy)chromen-2-one.

Molecular Properties

Compound Name5-methoxy-7-(2-methylbut-3-yn-2-yloxy)chromen-2-one
PubChem CID11322860
Molecular FormulaC15H14O4
Molecular Weight258.27 g/mol
Exact Mass258.09
IUPAC Name5-methoxy-7-(2-methylbut-3-yn-2-yloxy)chromen-2-one
SMILESC#CC(C)(C)Oc1cc(OC)c2ccc(=O)oc2c1
InChIInChI=1S/C15H14O4/c1-5-15(2,3)19-10-8-12(17-4)11-6-7-14(16)18-13(11)9-10/h1,6-9H,2-4H3
InChIKeyOJGXMTXAZXZABJ-UHFFFAOYSA-N
XLogP2.59
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-(2-methylbut-3-yn-2-yloxy)-2-propylchromen-4-one
CID 11300207
(5-acetyloxy-2-oxochromen-7-yl) acetate
CID 850911
7-methoxy-5-(3-methylbutoxy)chromen-2-one
CID 15411432
1-methoxy-4-(2-methylbut-3-yn-2-yloxy)benzene
CID 11830222
5-(bromomethyl)-7-methoxychromen-2-one
CID 11737276
7-[(2E)-5-hydroxy-3,7-dimethylocta-2,6-dienoxy]-5-methoxychromen-2-one
CID 177433306
6,7-dimethoxychromen-2-one
CID 159563577
sodium;6,7-dimethoxychromen-2-one;chloride
CID 174522152
7-methoxy-4-(trifluoromethyl)chromen-2-one
CID 688586
7-methoxy-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]chromen-2-one
CID 46887465
4-(3,4-dimethoxyphenyl)-7-methoxychromen-2-one
CID 46879082
4,7-bis(trimethylsilyloxy)chromen-2-one
CID 90256258

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-7-(2-methylbut-3-yn-2-yloxy)chromen-2-one?
The IUPAC name of 5-methoxy-7-(2-methylbut-3-yn-2-yloxy)chromen-2-one (CID 11322860) is 5-methoxy-7-(2-methylbut-3-yn-2-yloxy)chromen-2-one.
What is the SMILES notation for 5-methoxy-7-(2-methylbut-3-yn-2-yloxy)chromen-2-one?
The canonical SMILES for 5-methoxy-7-(2-methylbut-3-yn-2-yloxy)chromen-2-one is C#CC(C)(C)Oc1cc(OC)c2ccc(=O)oc2c1.
What is the InChIKey of 5-methoxy-7-(2-methylbut-3-yn-2-yloxy)chromen-2-one?
The InChIKey is OJGXMTXAZXZABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O4/c1-5-15(2,3)19-10-8-12(17-4)11-6-7-14(16)18-13(11)9-10/h1,6-9H,2-4H3.
What are the key properties of 5-methoxy-7-(2-methylbut-3-yn-2-yloxy)chromen-2-one?
5-methoxy-7-(2-methylbut-3-yn-2-yloxy)chromen-2-one has a molecular weight of 258.27 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-7-(2-methylbut-3-yn-2-yloxy)chromen-2-one is sourced from PubChem (CID 11322860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).