1-(3,4-dihydro-2H-chromen-6-yl)-2-hydroxy-2-methylpropan-1-one

C13H16O3 — CID 116920405

IUPAC1-(3,4-dihydro-2H-chromen-6-yl)-2-hydroxy-2-methylpropan-1-one
SMILESCC(C)(O)C(=O)c1ccc2c(c1)CCCO2
InChIInChI=1S/C13H16O3/c1-13(2,15)12(14)10-5-6-11-9(8-10)4-3-7-16-11/h5-6,8,15H,3-4,7H2,1-2H3
InChIKeyBYXNRFARCBZICF-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.97
Rot. Bonds2

About 1-(3,4-dihydro-2H-chromen-6-yl)-2-hydroxy-2-methylpropan-1-one

1-(3,4-dihydro-2H-chromen-6-yl)-2-hydroxy-2-methylpropan-1-one (PubChem CID 116920405) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-6-yl)-2-hydroxy-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-6-yl)-2-hydroxy-2-methylpropan-1-one
PubChem CID116920405
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name1-(3,4-dihydro-2H-chromen-6-yl)-2-hydroxy-2-methylpropan-1-one
SMILESCC(C)(O)C(=O)c1ccc2c(c1)CCCO2
InChIInChI=1S/C13H16O3/c1-13(2,15)12(14)10-5-6-11-9(8-10)4-3-7-16-11/h5-6,8,15H,3-4,7H2,1-2H3
InChIKeyBYXNRFARCBZICF-UHFFFAOYSA-N
XLogP1.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxy-2-methylpropan-1-one
CID 103446306
3-(3,4-dihydro-2H-chromen-6-yl)-2,2-dimethyl-3-oxopropanoic acid
CID 116918114
1-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-2-morpholin-4-ylpropan-1-one
CID 19879385
1-(2,3-dihydro-1-benzofuran-5-yl)-2,2-dimethylpropan-1-one
CID 43160515
N-(3,4-dihydro-2H-chromen-6-yl)-2-hydroxy-N,2-dimethylpropanamide
CID 115178677
N,N-diethyl-3,4-dihydro-2H-chromene-6-carboxamide
CID 110693371
1-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-2-piperidin-1-ylpropan-1-one
CID 104542313
3,4-dihydro-2H-chromen-6-yl-(2,4,5-trimethylfuran-3-yl)methanone
CID 65151786
2-amino-1-(3,4-dihydro-2H-chromen-6-yl)ethanone
CID 10352535
2,2-dichloro-1-(3,4-dihydro-2H-chromen-6-yl)ethanone
CID 116827170
3-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-3-oxopropanoic acid
CID 116918231
2,3,4,5-tetrahydro-1-benzoxepine-7-carboxamide
CID 118096760

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-6-yl)-2-hydroxy-2-methylpropan-1-one?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-6-yl)-2-hydroxy-2-methylpropan-1-one (CID 116920405) is 1-(3,4-dihydro-2H-chromen-6-yl)-2-hydroxy-2-methylpropan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-6-yl)-2-hydroxy-2-methylpropan-1-one?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-6-yl)-2-hydroxy-2-methylpropan-1-one is CC(C)(O)C(=O)c1ccc2c(c1)CCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-6-yl)-2-hydroxy-2-methylpropan-1-one?
The InChIKey is BYXNRFARCBZICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-13(2,15)12(14)10-5-6-11-9(8-10)4-3-7-16-11/h5-6,8,15H,3-4,7H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-2H-chromen-6-yl)-2-hydroxy-2-methylpropan-1-one?
1-(3,4-dihydro-2H-chromen-6-yl)-2-hydroxy-2-methylpropan-1-one has a molecular weight of 220.27 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-chromen-6-yl)-2-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 116920405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).