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

C13H14O3 — CID 23465810

IUPAC3-(3-oxobutyl)-2,3-dihydrochromen-4-one
SMILESCC(=O)CCC1COc2ccccc2C1=O
InChIInChI=1S/C13H14O3/c1-9(14)6-7-10-8-16-12-5-3-2-4-11(12)13(10)15/h2-5,10H,6-8H2,1H3
InChIKeyXJHIHGXVBOZXPP-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.25
Rot. Bonds3

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

3-(3-oxobutyl)-2,3-dihydrochromen-4-one (PubChem CID 23465810) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 3-(3-oxobutyl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name3-(3-oxobutyl)-2,3-dihydrochromen-4-one
PubChem CID23465810
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name3-(3-oxobutyl)-2,3-dihydrochromen-4-one
SMILESCC(=O)CCC1COc2ccccc2C1=O
InChIInChI=1S/C13H14O3/c1-9(14)6-7-10-8-16-12-5-3-2-4-11(12)13(10)15/h2-5,10H,6-8H2,1H3
InChIKeyXJHIHGXVBOZXPP-UHFFFAOYSA-N
XLogP2.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-but-3-enyl-2,3-dihydrochromen-4-one
CID 10536113
dimethyl-[[(3S)-4-oxo-2,3-dihydrochromen-3-yl]methyl]azanium
CID 7210424
S-ethyl 2-(4-oxo-2,3-dihydrochromen-3-yl)ethanethioate
CID 135006550
(3S)-3-prop-2-enyl-2,3-dihydrochromen-4-one
CID 177402596
1-(4-oxo-2,3-dihydrochromen-3-yl)butane-1,2-dione
CID 56993731
(3S)-3-(butylsulfonylmethyl)-2,3-dihydrochromen-4-one
CID 164665785
3-[2-[cyclohexylmethyl(methyl)amino]ethyl]-2,3-dihydrochromen-4-one;hydrochloride
CID 67849593
4-oxo-2,3-dihydrochromene-3-carboxylic acid
CID 68674763
3-[2-(4-butylpiperidin-1-yl)ethyl]-2,3-dihydrochromen-4-one
CID 18626363
3-cyclopropyl-2,3-dihydrochromen-4-one
CID 69056913
3-hydroxysulfanyl-2,3-dihydrochromen-4-one
CID 57186431
2-(2-methylpropyl)-3-(3-oxobutyl)-2,3-dihydrochromen-4-one
CID 23465793

Frequently Asked Questions

What is the IUPAC name of 3-(3-oxobutyl)-2,3-dihydrochromen-4-one?
The IUPAC name of 3-(3-oxobutyl)-2,3-dihydrochromen-4-one (CID 23465810) is 3-(3-oxobutyl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for 3-(3-oxobutyl)-2,3-dihydrochromen-4-one?
The canonical SMILES for 3-(3-oxobutyl)-2,3-dihydrochromen-4-one is CC(=O)CCC1COc2ccccc2C1=O.
What is the InChIKey of 3-(3-oxobutyl)-2,3-dihydrochromen-4-one?
The InChIKey is XJHIHGXVBOZXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-9(14)6-7-10-8-16-12-5-3-2-4-11(12)13(10)15/h2-5,10H,6-8H2,1H3.
What are the key properties of 3-(3-oxobutyl)-2,3-dihydrochromen-4-one?
3-(3-oxobutyl)-2,3-dihydrochromen-4-one has a molecular weight of 218.25 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxobutyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 23465810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).