2-(2-hydroxybutyl)-2,3-dihydrochromen-4-one

C13H16O3 — CID 23513119

IUPAC2-(2-hydroxybutyl)-2,3-dihydrochromen-4-one
SMILESCCC(O)CC1CC(=O)c2ccccc2O1
InChIInChI=1S/C13H16O3/c1-2-9(14)7-10-8-12(15)11-5-3-4-6-13(11)16-10/h3-6,9-10,14H,2,7-8H2,1H3
InChIKeyJHISTNBEVWNGAE-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.18
Rot. Bonds3

About 2-(2-hydroxybutyl)-2,3-dihydrochromen-4-one

2-(2-hydroxybutyl)-2,3-dihydrochromen-4-one (PubChem CID 23513119) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2-(2-hydroxybutyl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name2-(2-hydroxybutyl)-2,3-dihydrochromen-4-one
PubChem CID23513119
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name2-(2-hydroxybutyl)-2,3-dihydrochromen-4-one
SMILESCCC(O)CC1CC(=O)c2ccccc2O1
InChIInChI=1S/C13H16O3/c1-2-9(14)7-10-8-12(15)11-5-3-4-6-13(11)16-10/h3-6,9-10,14H,2,7-8H2,1H3
InChIKeyJHISTNBEVWNGAE-UHFFFAOYSA-N
XLogP2.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxybutyl)-2,3-dihydrochromen-4-one?
The IUPAC name of 2-(2-hydroxybutyl)-2,3-dihydrochromen-4-one (CID 23513119) is 2-(2-hydroxybutyl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for 2-(2-hydroxybutyl)-2,3-dihydrochromen-4-one?
The canonical SMILES for 2-(2-hydroxybutyl)-2,3-dihydrochromen-4-one is CCC(O)CC1CC(=O)c2ccccc2O1.
What is the InChIKey of 2-(2-hydroxybutyl)-2,3-dihydrochromen-4-one?
The InChIKey is JHISTNBEVWNGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-2-9(14)7-10-8-12(15)11-5-3-4-6-13(11)16-10/h3-6,9-10,14H,2,7-8H2,1H3.
What are the key properties of 2-(2-hydroxybutyl)-2,3-dihydrochromen-4-one?
2-(2-hydroxybutyl)-2,3-dihydrochromen-4-one has a molecular weight of 220.27 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxybutyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 23513119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).