1-(2,3-dihydro-1H-inden-5-yl)-1-hydroxy-3-methylbutan-2-one

C14H18O2 — CID 116835964

IUPAC1-(2,3-dihydro-1H-inden-5-yl)-1-hydroxy-3-methylbutan-2-one
SMILESCC(C)C(=O)C(O)c1ccc2c(c1)CCC2
InChIInChI=1S/C14H18O2/c1-9(2)13(15)14(16)12-7-6-10-4-3-5-11(10)8-12/h6-9,14,16H,3-5H2,1-2H3
InChIKeyPVYWKWRPYALCLI-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.43
Rot. Bonds3

About 1-(2,3-dihydro-1H-inden-5-yl)-1-hydroxy-3-methylbutan-2-one

1-(2,3-dihydro-1H-inden-5-yl)-1-hydroxy-3-methylbutan-2-one (PubChem CID 116835964) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-yl)-1-hydroxy-3-methylbutan-2-one.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-5-yl)-1-hydroxy-3-methylbutan-2-one
PubChem CID116835964
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name1-(2,3-dihydro-1H-inden-5-yl)-1-hydroxy-3-methylbutan-2-one
SMILESCC(C)C(=O)C(O)c1ccc2c(c1)CCC2
InChIInChI=1S/C14H18O2/c1-9(2)13(15)14(16)12-7-6-10-4-3-5-11(10)8-12/h6-9,14,16H,3-5H2,1-2H3
InChIKeyPVYWKWRPYALCLI-UHFFFAOYSA-N
XLogP2.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,3-dihydro-1H-inden-5-yl)-2-methylpropan-1-ol
CID 61087028
2-methyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-2-en-1-ol
CID 121364184
2-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoyl chloride
CID 117047620
2-amino-1-(2,3-dihydro-1H-inden-5-yl)-3-methylbutan-1-ol
CID 82285998
3-methyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoic acid
CID 20556031
3-(2,3-dihydro-1H-inden-5-yl)butanamide
CID 82076746
2-[1-(2,3-dihydro-1H-inden-5-yl)ethylamino]propanoic acid
CID 54959527
ethyl 2-(2,3-dihydro-1H-inden-5-yl)propanoate
CID 164900857
N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2,2-dimethylpropanamide
CID 94487783
[(2R)-1-amino-1-oxopropan-2-yl]-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]azanium
CID 8859258
N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2,2-dimethylpropanamide
CID 133185989
3-[1-(2,3-dihydro-1H-inden-5-yl)ethylamino]-2-hydroxypropanamide
CID 114153528

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-1-hydroxy-3-methylbutan-2-one?
The IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-1-hydroxy-3-methylbutan-2-one (CID 116835964) is 1-(2,3-dihydro-1H-inden-5-yl)-1-hydroxy-3-methylbutan-2-one.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-yl)-1-hydroxy-3-methylbutan-2-one?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-yl)-1-hydroxy-3-methylbutan-2-one is CC(C)C(=O)C(O)c1ccc2c(c1)CCC2.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-yl)-1-hydroxy-3-methylbutan-2-one?
The InChIKey is PVYWKWRPYALCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-9(2)13(15)14(16)12-7-6-10-4-3-5-11(10)8-12/h6-9,14,16H,3-5H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1H-inden-5-yl)-1-hydroxy-3-methylbutan-2-one?
1-(2,3-dihydro-1H-inden-5-yl)-1-hydroxy-3-methylbutan-2-one has a molecular weight of 218.30 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-5-yl)-1-hydroxy-3-methylbutan-2-one is sourced from PubChem (CID 116835964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).