1-(5-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)butan-1-one

C15H20O3 — CID 15587474

IUPAC1-(5-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)butan-1-one
SMILESCCCC(=O)c1ccc2c(c1O)CCC(C)(C)O2
InChIInChI=1S/C15H20O3/c1-4-5-12(16)10-6-7-13-11(14(10)17)8-9-15(2,3)18-13/h6-7,17H,4-5,8-9H2,1-3H3
InChIKeyMEZYKFIPPRRCAO-UHFFFAOYSA-N
MW248.32 g/mol
LogP3.48
Rot. Bonds3

About 1-(5-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)butan-1-one

1-(5-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)butan-1-one (PubChem CID 15587474) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 1-(5-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)butan-1-one.

Molecular Properties

Compound Name1-(5-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)butan-1-one
PubChem CID15587474
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name1-(5-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)butan-1-one
SMILESCCCC(=O)c1ccc2c(c1O)CCC(C)(C)O2
InChIInChI=1S/C15H20O3/c1-4-5-12(16)10-6-7-13-11(14(10)17)8-9-15(2,3)18-13/h6-7,17H,4-5,8-9H2,1-3H3
InChIKeyMEZYKFIPPRRCAO-UHFFFAOYSA-N
XLogP3.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2,2-dimethyl-3,4-dihydrochromen-6-ol
CID 101113077
1-(2,3-dihydroxyphenyl)butan-1-one
CID 23094385
(2R)-1-(5,7-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-2-methylbutan-1-one
CID 162870961
2,2-dimethyl-7-propyl-3,4-dihydrochromen-5-ol
CID 118325055
N,N-diethyl-2,2-dimethyl-3,4-dihydrochromene-7-carboxamide
CID 10999838
4-hydroxy-7,7-dimethyl-5,6-dihydrofuro[3,2-g]chromen-3-one
CID 20697552
2,2,7-trimethyl-3,4-dihydrochromene-6-carboxylic acid
CID 117097203
2-amino-1-(5-chloro-2,2-dimethyl-3,4-dihydrochromen-6-yl)ethanol
CID 117097089
1-(2-hydroxy-4-methoxy-3-methylphenyl)butan-1-one
CID 13287046
(E)-1-[5-hydroxy-2-methyl-2-(4-methylpentyl)-3,4-dihydrochromen-6-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 71544677
N-(2,2-dimethyl-3,4-dihydrochromen-6-yl)benzamide
CID 139221686
4-fluoro-2,2-dimethyl-3H-1-benzofuran-5-carboxylic acid
CID 117097205

Frequently Asked Questions

What is the IUPAC name of 1-(5-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)butan-1-one?
The IUPAC name of 1-(5-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)butan-1-one (CID 15587474) is 1-(5-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)butan-1-one.
What is the SMILES notation for 1-(5-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)butan-1-one?
The canonical SMILES for 1-(5-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)butan-1-one is CCCC(=O)c1ccc2c(c1O)CCC(C)(C)O2.
What is the InChIKey of 1-(5-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)butan-1-one?
The InChIKey is MEZYKFIPPRRCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-4-5-12(16)10-6-7-13-11(14(10)17)8-9-15(2,3)18-13/h6-7,17H,4-5,8-9H2,1-3H3.
What are the key properties of 1-(5-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)butan-1-one?
1-(5-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)butan-1-one has a molecular weight of 248.32 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)butan-1-one is sourced from PubChem (CID 15587474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).