3-butyl-6-hydroxy-7-methoxy-4-methylchromen-2-one

C15H18O4 — CID 19927645

IUPAC3-butyl-6-hydroxy-7-methoxy-4-methylchromen-2-one
SMILESCCCCc1c(C)c2cc(O)c(OC)cc2oc1=O
InChIInChI=1S/C15H18O4/c1-4-5-6-10-9(2)11-7-12(16)14(18-3)8-13(11)19-15(10)17/h7-8,16H,4-6H2,1-3H3
InChIKeyWJRLXIKUEJOSHP-UHFFFAOYSA-N
MW262.31 g/mol
LogP3.16
Rot. Bonds4

About 3-butyl-6-hydroxy-7-methoxy-4-methylchromen-2-one

3-butyl-6-hydroxy-7-methoxy-4-methylchromen-2-one (PubChem CID 19927645) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is 3-butyl-6-hydroxy-7-methoxy-4-methylchromen-2-one.

Molecular Properties

Compound Name3-butyl-6-hydroxy-7-methoxy-4-methylchromen-2-one
PubChem CID19927645
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name3-butyl-6-hydroxy-7-methoxy-4-methylchromen-2-one
SMILESCCCCc1c(C)c2cc(O)c(OC)cc2oc1=O
InChIInChI=1S/C15H18O4/c1-4-5-6-10-9(2)11-7-12(16)14(18-3)8-13(11)19-15(10)17/h7-8,16H,4-6H2,1-3H3
InChIKeyWJRLXIKUEJOSHP-UHFFFAOYSA-N
XLogP3.16
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-hydroxyethyl)-6,7-dimethoxy-4-methylchromen-2-one
CID 19428132
6-hydroxy-4,7-dimethyl-3-propylchromen-2-one
CID 3066744
(6-chloro-3-hexyl-4-methyl-2-oxochromen-7-yl) 4-methoxybenzoate
CID 5093975
3,6-diethyl-7-hydroxy-4-methylchromen-2-one
CID 5348013
7-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-4-methylchromen-2-one
CID 90933686
ethyl 3-(5-hydroxy-6-methoxy-2-methyl-1-benzofuran-3-yl)propanoate
CID 45271515
6-chloro-3-hexyl-4-methyl-7-[(2R)-3-oxobutan-2-yl]oxychromen-2-one
CID 40545512
6-chloro-3-hexyl-4-methyl-7-[(2S)-3-oxobutan-2-yl]oxychromen-2-one
CID 40545511
7-hydroxy-6-methoxy-4-propylchromen-2-one
CID 125486697
4-butyl-5-methoxy-2-methylbenzene-1,3-diol
CID 143238612
3-hexyl-4-methoxy-6-undecylpyran-2-one
CID 18997489
4-ethyl-7-hydroxy-6-methoxychromen-2-one
CID 119087961

Frequently Asked Questions

What is the IUPAC name of 3-butyl-6-hydroxy-7-methoxy-4-methylchromen-2-one?
The IUPAC name of 3-butyl-6-hydroxy-7-methoxy-4-methylchromen-2-one (CID 19927645) is 3-butyl-6-hydroxy-7-methoxy-4-methylchromen-2-one.
What is the SMILES notation for 3-butyl-6-hydroxy-7-methoxy-4-methylchromen-2-one?
The canonical SMILES for 3-butyl-6-hydroxy-7-methoxy-4-methylchromen-2-one is CCCCc1c(C)c2cc(O)c(OC)cc2oc1=O.
What is the InChIKey of 3-butyl-6-hydroxy-7-methoxy-4-methylchromen-2-one?
The InChIKey is WJRLXIKUEJOSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c1-4-5-6-10-9(2)11-7-12(16)14(18-3)8-13(11)19-15(10)17/h7-8,16H,4-6H2,1-3H3.
What are the key properties of 3-butyl-6-hydroxy-7-methoxy-4-methylchromen-2-one?
3-butyl-6-hydroxy-7-methoxy-4-methylchromen-2-one has a molecular weight of 262.31 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-6-hydroxy-7-methoxy-4-methylchromen-2-one is sourced from PubChem (CID 19927645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).