1-(3-hydroxy-2,2-dimethylchromen-6-yl)ethanone

C13H14O3 — CID 132605380

IUPAC1-(3-hydroxy-2,2-dimethylchromen-6-yl)ethanone
SMILESCC(=O)c1ccc2c(c1)C=C(O)C(C)(C)O2
InChIInChI=1S/C13H14O3/c1-8(14)9-4-5-11-10(6-9)7-12(15)13(2,3)16-11/h4-7,15H,1-3H3
InChIKeyOZOYXVOXSMBFBT-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.96
Rot. Bonds1

About 1-(3-hydroxy-2,2-dimethylchromen-6-yl)ethanone

1-(3-hydroxy-2,2-dimethylchromen-6-yl)ethanone (PubChem CID 132605380) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 1-(3-hydroxy-2,2-dimethylchromen-6-yl)ethanone.

Molecular Properties

Compound Name1-(3-hydroxy-2,2-dimethylchromen-6-yl)ethanone
PubChem CID132605380
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name1-(3-hydroxy-2,2-dimethylchromen-6-yl)ethanone
SMILESCC(=O)c1ccc2c(c1)C=C(O)C(C)(C)O2
InChIInChI=1S/C13H14O3/c1-8(14)9-4-5-11-10(6-9)7-12(15)13(2,3)16-11/h4-7,15H,1-3H3
InChIKeyOZOYXVOXSMBFBT-UHFFFAOYSA-N
XLogP2.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Hydroxy-1-(4-(hydroxyethoxy)phenyl)-2-methyl-1-propanone
CID 86266
1-(4-Methoxy-phenyl)-2-phenyl-ethane-1,2-dione
CID 31494
Anofinic acid
CID 5319235
Protoapigenone
CID 11644907
Eupatoriochromene
CID 100768
Methoxyphenone
CID 38839
4-Methoxybenzophenone
CID 69146
p-Ethoxyacetophenone
CID 72872
4-Propanoylanisole
CID 67144
Demethoxyencecalin
CID 177040
4-Acetylphenyl ether
CID 17471
1-(4-Methoxy-3-methylphenyl)ethan-1-one
CID 24806

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-2,2-dimethylchromen-6-yl)ethanone?
The IUPAC name of 1-(3-hydroxy-2,2-dimethylchromen-6-yl)ethanone (CID 132605380) is 1-(3-hydroxy-2,2-dimethylchromen-6-yl)ethanone.
What is the SMILES notation for 1-(3-hydroxy-2,2-dimethylchromen-6-yl)ethanone?
The canonical SMILES for 1-(3-hydroxy-2,2-dimethylchromen-6-yl)ethanone is CC(=O)c1ccc2c(c1)C=C(O)C(C)(C)O2.
What is the InChIKey of 1-(3-hydroxy-2,2-dimethylchromen-6-yl)ethanone?
The InChIKey is OZOYXVOXSMBFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-8(14)9-4-5-11-10(6-9)7-12(15)13(2,3)16-11/h4-7,15H,1-3H3.
What are the key properties of 1-(3-hydroxy-2,2-dimethylchromen-6-yl)ethanone?
1-(3-hydroxy-2,2-dimethylchromen-6-yl)ethanone has a molecular weight of 218.25 g/mol, XLogP of 2.96, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-2,2-dimethylchromen-6-yl)ethanone is sourced from PubChem (CID 132605380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).