3,6-diethyl-7-hydroxy-4-methylchromen-2-one

C14H16O3 — CID 5348013

IUPAC3,6-diethyl-7-hydroxy-4-methylchromen-2-one
SMILESCCc1cc2c(C)c(CC)c(=O)oc2cc1O
InChIInChI=1S/C14H16O3/c1-4-9-6-11-8(3)10(5-2)14(16)17-13(11)7-12(9)15/h6-7,15H,4-5H2,1-3H3
InChIKeyLWZKAGGTWLAPRR-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.93
Rot. Bonds2

About 3,6-diethyl-7-hydroxy-4-methylchromen-2-one

3,6-diethyl-7-hydroxy-4-methylchromen-2-one (PubChem CID 5348013) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is 3,6-diethyl-7-hydroxy-4-methylchromen-2-one.

Molecular Properties

Compound Name3,6-diethyl-7-hydroxy-4-methylchromen-2-one
PubChem CID5348013
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name3,6-diethyl-7-hydroxy-4-methylchromen-2-one
SMILESCCc1cc2c(C)c(CC)c(=O)oc2cc1O
InChIInChI=1S/C14H16O3/c1-4-9-6-11-8(3)10(5-2)14(16)17-13(11)7-12(9)15/h6-7,15H,4-5H2,1-3H3
InChIKeyLWZKAGGTWLAPRR-UHFFFAOYSA-N
XLogP2.93
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-ethyl-2,3-dimethyl-1-benzofuran-6-ol
CID 130033144
6-hydroxy-4,7-dimethyl-3-propylchromen-2-one
CID 3066744
(6-acetyl-3-ethyl-4-methyl-2-oxochromen-7-yl) acetate
CID 57398787
3-butyl-6-hydroxy-7-methoxy-4-methylchromen-2-one
CID 19927645
4-ethyl-7-hydroxy-3-methylchromen-2-one
CID 13309299
3-ethyl-4-methyl-7-(2-methylpropoxy)chromen-2-one
CID 4081676
7-hydroxy-3-[(7-hydroxy-4-methyl-2-oxochromen-3-yl)methyl]-4-methylchromen-2-one
CID 10473941
(2S)-2-[[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]butanoic acid
CID 6351888
2-[[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylpentanoic acid
CID 6159801
2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate
CID 6921838
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-(4-hydroxycyclohexyl)azanium
CID 9265667
3-hydroxy-2-propyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 5382640

Frequently Asked Questions

What is the IUPAC name of 3,6-diethyl-7-hydroxy-4-methylchromen-2-one?
The IUPAC name of 3,6-diethyl-7-hydroxy-4-methylchromen-2-one (CID 5348013) is 3,6-diethyl-7-hydroxy-4-methylchromen-2-one.
What is the SMILES notation for 3,6-diethyl-7-hydroxy-4-methylchromen-2-one?
The canonical SMILES for 3,6-diethyl-7-hydroxy-4-methylchromen-2-one is CCc1cc2c(C)c(CC)c(=O)oc2cc1O.
What is the InChIKey of 3,6-diethyl-7-hydroxy-4-methylchromen-2-one?
The InChIKey is LWZKAGGTWLAPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-4-9-6-11-8(3)10(5-2)14(16)17-13(11)7-12(9)15/h6-7,15H,4-5H2,1-3H3.
What are the key properties of 3,6-diethyl-7-hydroxy-4-methylchromen-2-one?
3,6-diethyl-7-hydroxy-4-methylchromen-2-one has a molecular weight of 232.28 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diethyl-7-hydroxy-4-methylchromen-2-one is sourced from PubChem (CID 5348013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).