3-butan-2-yl-2,3-dihydroinden-1-one

C13H16O — CID 146549905

IUPAC3-butan-2-yl-2,3-dihydroinden-1-one
SMILESCCC(C)C1CC(=O)c2ccccc21
InChIInChI=1S/C13H16O/c1-3-9(2)12-8-13(14)11-7-5-4-6-10(11)12/h4-7,9,12H,3,8H2,1-2H3
InChIKeyDXWQFYHOIJPRTI-UHFFFAOYSA-N
MW188.27 g/mol
LogP3.40
Rot. Bonds2

About 3-butan-2-yl-2,3-dihydroinden-1-one

3-butan-2-yl-2,3-dihydroinden-1-one (PubChem CID 146549905) has the molecular formula C13H16O and a molecular weight of 188.27 g/mol. Its IUPAC name is 3-butan-2-yl-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name3-butan-2-yl-2,3-dihydroinden-1-one
PubChem CID146549905
Molecular FormulaC13H16O
Molecular Weight188.27 g/mol
Exact Mass188.12
IUPAC Name3-butan-2-yl-2,3-dihydroinden-1-one
SMILESCCC(C)C1CC(=O)c2ccccc21
InChIInChI=1S/C13H16O/c1-3-9(2)12-8-13(14)11-7-5-4-6-10(11)12/h4-7,9,12H,3,8H2,1-2H3
InChIKeyDXWQFYHOIJPRTI-UHFFFAOYSA-N
XLogP3.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 156718937
4-butan-2-yl-1-hydroxy-1-methyl-3,4-dihydronaphthalen-2-one
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3-(2-methylpropyl)-2,3-dihydroinden-1-one
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3-[(2S)-butan-2-yl]-3H-2-benzofuran-1-one
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CID 123233367
4b,5,10b,11-tetrahydrochrysene-6,12-dione
CID 11265495
(3-oxo-1,2-dihydroinden-1-yl) 2-iodobutanoate
CID 137452937
3-(bromomethyl)-2,3-dihydroinden-1-one
CID 10799200
3-bromo-2,3-dihydroinden-1-one
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(3S)-3-[(1R)-1-hydroxy-2-(2-methoxyphenyl)-2-oxoethyl]-2,3-dihydroinden-1-one
CID 101179659
(3R)-3-tert-butyl-2,3-dihydroinden-1-one
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4-butan-2-yl-2-methyl-1,2,3,4-tetrahydroquinoline
CID 106780808

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-2,3-dihydroinden-1-one?
The IUPAC name of 3-butan-2-yl-2,3-dihydroinden-1-one (CID 146549905) is 3-butan-2-yl-2,3-dihydroinden-1-one.
What is the SMILES notation for 3-butan-2-yl-2,3-dihydroinden-1-one?
The canonical SMILES for 3-butan-2-yl-2,3-dihydroinden-1-one is CCC(C)C1CC(=O)c2ccccc21.
What is the InChIKey of 3-butan-2-yl-2,3-dihydroinden-1-one?
The InChIKey is DXWQFYHOIJPRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O/c1-3-9(2)12-8-13(14)11-7-5-4-6-10(11)12/h4-7,9,12H,3,8H2,1-2H3.
What are the key properties of 3-butan-2-yl-2,3-dihydroinden-1-one?
3-butan-2-yl-2,3-dihydroinden-1-one has a molecular weight of 188.27 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-2,3-dihydroinden-1-one is sourced from PubChem (CID 146549905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).