5-hydroxy-7-methyl-4-propylchromen-2-one

C13H14O3 — CID 5348588

IUPAC5-hydroxy-7-methyl-4-propylchromen-2-one
SMILESCCCc1cc(=O)oc2cc(C)cc(O)c12
InChIInChI=1S/C13H14O3/c1-3-4-9-7-12(15)16-11-6-8(2)5-10(14)13(9)11/h5-7,14H,3-4H2,1-2H3
InChIKeyWMSVQPRIONJUIS-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.76
Rot. Bonds2

About 5-hydroxy-7-methyl-4-propylchromen-2-one

5-hydroxy-7-methyl-4-propylchromen-2-one (PubChem CID 5348588) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 5-hydroxy-7-methyl-4-propylchromen-2-one.

Molecular Properties

Compound Name5-hydroxy-7-methyl-4-propylchromen-2-one
PubChem CID5348588
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name5-hydroxy-7-methyl-4-propylchromen-2-one
SMILESCCCc1cc(=O)oc2cc(C)cc(O)c12
InChIInChI=1S/C13H14O3/c1-3-4-9-7-12(15)16-11-6-8(2)5-10(14)13(9)11/h5-7,14H,3-4H2,1-2H3
InChIKeyWMSVQPRIONJUIS-UHFFFAOYSA-N
XLogP2.76
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-7-methyl-4-propylchromen-2-one?
The IUPAC name of 5-hydroxy-7-methyl-4-propylchromen-2-one (CID 5348588) is 5-hydroxy-7-methyl-4-propylchromen-2-one.
What is the SMILES notation for 5-hydroxy-7-methyl-4-propylchromen-2-one?
The canonical SMILES for 5-hydroxy-7-methyl-4-propylchromen-2-one is CCCc1cc(=O)oc2cc(C)cc(O)c12.
What is the InChIKey of 5-hydroxy-7-methyl-4-propylchromen-2-one?
The InChIKey is WMSVQPRIONJUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-3-4-9-7-12(15)16-11-6-8(2)5-10(14)13(9)11/h5-7,14H,3-4H2,1-2H3.
What are the key properties of 5-hydroxy-7-methyl-4-propylchromen-2-one?
5-hydroxy-7-methyl-4-propylchromen-2-one has a molecular weight of 218.25 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-7-methyl-4-propylchromen-2-one is sourced from PubChem (CID 5348588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).