6-hydroxy-4,7-dimethyl-3-propylchromen-2-one

C14H16O3 — CID 3066744

IUPAC6-hydroxy-4,7-dimethyl-3-propylchromen-2-one
SMILESCCCc1c(C)c2cc(O)c(C)cc2oc1=O
InChIInChI=1S/C14H16O3/c1-4-5-10-9(3)11-7-12(15)8(2)6-13(11)17-14(10)16/h6-7,15H,4-5H2,1-3H3
InChIKeyOJEGAGRJJYFNPE-UHFFFAOYSA-N
MW232.28 g/mol
LogP3.07
Rot. Bonds2

About 6-hydroxy-4,7-dimethyl-3-propylchromen-2-one

6-hydroxy-4,7-dimethyl-3-propylchromen-2-one (PubChem CID 3066744) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is 6-hydroxy-4,7-dimethyl-3-propylchromen-2-one.

Molecular Properties

Compound Name6-hydroxy-4,7-dimethyl-3-propylchromen-2-one
PubChem CID3066744
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name6-hydroxy-4,7-dimethyl-3-propylchromen-2-one
SMILESCCCc1c(C)c2cc(O)c(C)cc2oc1=O
InChIInChI=1S/C14H16O3/c1-4-5-10-9(3)11-7-12(15)8(2)6-13(11)17-14(10)16/h6-7,15H,4-5H2,1-3H3
InChIKeyOJEGAGRJJYFNPE-UHFFFAOYSA-N
XLogP3.07
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 ≤ 53.07
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 6-hydroxy-4,7-dimethyl-3-propylchromen-2-one?
The IUPAC name of 6-hydroxy-4,7-dimethyl-3-propylchromen-2-one (CID 3066744) is 6-hydroxy-4,7-dimethyl-3-propylchromen-2-one.
What is the SMILES notation for 6-hydroxy-4,7-dimethyl-3-propylchromen-2-one?
The canonical SMILES for 6-hydroxy-4,7-dimethyl-3-propylchromen-2-one is CCCc1c(C)c2cc(O)c(C)cc2oc1=O.
What is the InChIKey of 6-hydroxy-4,7-dimethyl-3-propylchromen-2-one?
The InChIKey is OJEGAGRJJYFNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-4-5-10-9(3)11-7-12(15)8(2)6-13(11)17-14(10)16/h6-7,15H,4-5H2,1-3H3.
What are the key properties of 6-hydroxy-4,7-dimethyl-3-propylchromen-2-one?
6-hydroxy-4,7-dimethyl-3-propylchromen-2-one has a molecular weight of 232.28 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-4,7-dimethyl-3-propylchromen-2-one is sourced from PubChem (CID 3066744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).