6-hydroxy-2-(3-hydroxybutyl)-2-methyl-3H-chromen-4-one

C14H18O4 — CID 155550976

IUPAC6-hydroxy-2-(3-hydroxybutyl)-2-methyl-3H-chromen-4-one
SMILESCC(O)CCC1(C)CC(=O)c2cc(O)ccc2O1
InChIInChI=1S/C14H18O4/c1-9(15)5-6-14(2)8-12(17)11-7-10(16)3-4-13(11)18-14/h3-4,7,9,15-16H,5-6,8H2,1-2H3
InChIKeyDMLKWBJWHBWVSM-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.28
Rot. Bonds3

About 6-hydroxy-2-(3-hydroxybutyl)-2-methyl-3H-chromen-4-one

6-hydroxy-2-(3-hydroxybutyl)-2-methyl-3H-chromen-4-one (PubChem CID 155550976) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 6-hydroxy-2-(3-hydroxybutyl)-2-methyl-3H-chromen-4-one.

Molecular Properties

Compound Name6-hydroxy-2-(3-hydroxybutyl)-2-methyl-3H-chromen-4-one
PubChem CID155550976
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name6-hydroxy-2-(3-hydroxybutyl)-2-methyl-3H-chromen-4-one
SMILESCC(O)CCC1(C)CC(=O)c2cc(O)ccc2O1
InChIInChI=1S/C14H18O4/c1-9(15)5-6-14(2)8-12(17)11-7-10(16)3-4-13(11)18-14/h3-4,7,9,15-16H,5-6,8H2,1-2H3
InChIKeyDMLKWBJWHBWVSM-UHFFFAOYSA-N
XLogP2.28
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2-(3-hydroxybutyl)-2-methyl-3H-chromen-4-one?
The IUPAC name of 6-hydroxy-2-(3-hydroxybutyl)-2-methyl-3H-chromen-4-one (CID 155550976) is 6-hydroxy-2-(3-hydroxybutyl)-2-methyl-3H-chromen-4-one.
What is the SMILES notation for 6-hydroxy-2-(3-hydroxybutyl)-2-methyl-3H-chromen-4-one?
The canonical SMILES for 6-hydroxy-2-(3-hydroxybutyl)-2-methyl-3H-chromen-4-one is CC(O)CCC1(C)CC(=O)c2cc(O)ccc2O1.
What is the InChIKey of 6-hydroxy-2-(3-hydroxybutyl)-2-methyl-3H-chromen-4-one?
The InChIKey is DMLKWBJWHBWVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-9(15)5-6-14(2)8-12(17)11-7-10(16)3-4-13(11)18-14/h3-4,7,9,15-16H,5-6,8H2,1-2H3.
What are the key properties of 6-hydroxy-2-(3-hydroxybutyl)-2-methyl-3H-chromen-4-one?
6-hydroxy-2-(3-hydroxybutyl)-2-methyl-3H-chromen-4-one has a molecular weight of 250.29 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2-(3-hydroxybutyl)-2-methyl-3H-chromen-4-one is sourced from PubChem (CID 155550976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).