[2-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-2-oxoethyl] acetate

C15H16O5 — CID 163005695

IUPAC[2-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)c1ccc2c(c1)C(=O)CC(C)(C)O2
InChIInChI=1S/C15H16O5/c1-9(16)19-8-13(18)10-4-5-14-11(6-10)12(17)7-15(2,3)20-14/h4-6H,7-8H2,1-3H3
InChIKeyBKHBZDUSQIRDOK-UHFFFAOYSA-N
MW276.29 g/mol
LogP2.18
Rot. Bonds3

About [2-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-2-oxoethyl] acetate

[2-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-2-oxoethyl] acetate (PubChem CID 163005695) has the molecular formula C15H16O5 and a molecular weight of 276.29 g/mol. Its IUPAC name is [2-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-2-oxoethyl] acetate
PubChem CID163005695
Molecular FormulaC15H16O5
Molecular Weight276.29 g/mol
Exact Mass276.10
IUPAC Name[2-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)c1ccc2c(c1)C(=O)CC(C)(C)O2
InChIInChI=1S/C15H16O5/c1-9(16)19-8-13(18)10-4-5-14-11(6-10)12(17)7-15(2,3)20-14/h4-6H,7-8H2,1-3H3
InChIKeyBKHBZDUSQIRDOK-UHFFFAOYSA-N
XLogP2.18
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-(2-hydroxyacetyl)-2,2-dimethyl-3H-chromen-4-one
CID 163042609
N-[2-(4-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108805242
N-(1-hydroxy-2-methylpropan-2-yl)-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108805120
4-[[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]methyl]benzoic acid
CID 108793216
4-[2-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)ethynyl]benzoic acid
CID 67553053
N-cyclopentyl-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108793143
N-(4-ethoxyphenyl)-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108793188
2-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]-3-hydroxybutanoic acid
CID 108793252
N-(4-ethylphenyl)-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108805240
2-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]-3-hydroxypropanoic acid
CID 108805124
N-[2-(diethylamino)ethyl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108793220
1-(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)piperidine-4-carboxamide
CID 108805167

Frequently Asked Questions

What is the IUPAC name of [2-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-2-oxoethyl] acetate?
The IUPAC name of [2-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-2-oxoethyl] acetate (CID 163005695) is [2-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-2-oxoethyl] acetate.
What is the SMILES notation for [2-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-2-oxoethyl] acetate?
The canonical SMILES for [2-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-2-oxoethyl] acetate is CC(=O)OCC(=O)c1ccc2c(c1)C(=O)CC(C)(C)O2.
What is the InChIKey of [2-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-2-oxoethyl] acetate?
The InChIKey is BKHBZDUSQIRDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O5/c1-9(16)19-8-13(18)10-4-5-14-11(6-10)12(17)7-15(2,3)20-14/h4-6H,7-8H2,1-3H3.
What are the key properties of [2-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-2-oxoethyl] acetate?
[2-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-2-oxoethyl] acetate has a molecular weight of 276.29 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-2-oxoethyl] acetate is sourced from PubChem (CID 163005695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).