6-(2-hydroxyacetyl)-2,2-dimethyl-3H-chromen-4-one

C13H14O4 — CID 163042609

IUPAC6-(2-hydroxyacetyl)-2,2-dimethyl-3H-chromen-4-one
SMILESCC1(C)CC(=O)c2cc(C(=O)CO)ccc2O1
InChIInChI=1S/C13H14O4/c1-13(2)6-10(15)9-5-8(11(16)7-14)3-4-12(9)17-13/h3-5,14H,6-7H2,1-2H3
InChIKeyQWGPUIVPOWVIED-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.61
Rot. Bonds2

About 6-(2-hydroxyacetyl)-2,2-dimethyl-3H-chromen-4-one

6-(2-hydroxyacetyl)-2,2-dimethyl-3H-chromen-4-one (PubChem CID 163042609) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is 6-(2-hydroxyacetyl)-2,2-dimethyl-3H-chromen-4-one.

Molecular Properties

Compound Name6-(2-hydroxyacetyl)-2,2-dimethyl-3H-chromen-4-one
PubChem CID163042609
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name6-(2-hydroxyacetyl)-2,2-dimethyl-3H-chromen-4-one
SMILESCC1(C)CC(=O)c2cc(C(=O)CO)ccc2O1
InChIInChI=1S/C13H14O4/c1-13(2)6-10(15)9-5-8(11(16)7-14)3-4-12(9)17-13/h3-5,14H,6-7H2,1-2H3
InChIKeyQWGPUIVPOWVIED-UHFFFAOYSA-N
XLogP1.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-2-oxoethyl] acetate
CID 163005695
N-(1-hydroxy-2-methylpropan-2-yl)-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108805120
2-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]-3-hydroxypropanoic acid
CID 108805124
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-[2-(4-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108805242
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
N-[2-(diethylamino)ethyl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108793220
6-acetyl-2-(hydroxymethyl)-2-methyl-3H-chromen-4-one
CID 102064909
(2R)-6-acetyl-2-(hydroxymethyl)-2-methyl-3H-chromen-4-one
CID 162851495

Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxyacetyl)-2,2-dimethyl-3H-chromen-4-one?
The IUPAC name of 6-(2-hydroxyacetyl)-2,2-dimethyl-3H-chromen-4-one (CID 163042609) is 6-(2-hydroxyacetyl)-2,2-dimethyl-3H-chromen-4-one.
What is the SMILES notation for 6-(2-hydroxyacetyl)-2,2-dimethyl-3H-chromen-4-one?
The canonical SMILES for 6-(2-hydroxyacetyl)-2,2-dimethyl-3H-chromen-4-one is CC1(C)CC(=O)c2cc(C(=O)CO)ccc2O1.
What is the InChIKey of 6-(2-hydroxyacetyl)-2,2-dimethyl-3H-chromen-4-one?
The InChIKey is QWGPUIVPOWVIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-13(2)6-10(15)9-5-8(11(16)7-14)3-4-12(9)17-13/h3-5,14H,6-7H2,1-2H3.
What are the key properties of 6-(2-hydroxyacetyl)-2,2-dimethyl-3H-chromen-4-one?
6-(2-hydroxyacetyl)-2,2-dimethyl-3H-chromen-4-one has a molecular weight of 234.25 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxyacetyl)-2,2-dimethyl-3H-chromen-4-one is sourced from PubChem (CID 163042609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).