(3R)-3-tert-butyl-2,3-dihydroinden-1-one

C13H16O — CID 158775656

IUPAC(3R)-3-tert-butyl-2,3-dihydroinden-1-one
SMILESCC(C)(C)[C@H]1CC(=O)c2ccccc21
InChIInChI=1S/C13H16O/c1-13(2,3)11-8-12(14)10-7-5-4-6-9(10)11/h4-7,11H,8H2,1-3H3/t11-/m0/s1
InChIKeyZPEOUEJPZKBTMG-NSHDSACASA-N
MW188.27 g/mol
LogP3.40
Rot. Bonds

About (3R)-3-tert-butyl-2,3-dihydroinden-1-one

(3R)-3-tert-butyl-2,3-dihydroinden-1-one (PubChem CID 158775656) has the molecular formula C13H16O and a molecular weight of 188.27 g/mol. Its IUPAC name is (3R)-3-tert-butyl-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name(3R)-3-tert-butyl-2,3-dihydroinden-1-one
PubChem CID158775656
Molecular FormulaC13H16O
Molecular Weight188.27 g/mol
Exact Mass188.12
IUPAC Name(3R)-3-tert-butyl-2,3-dihydroinden-1-one
SMILESCC(C)(C)[C@H]1CC(=O)c2ccccc21
InChIInChI=1S/C13H16O/c1-13(2,3)11-8-12(14)10-7-5-4-6-9(10)11/h4-7,11H,8H2,1-3H3/t11-/m0/s1
InChIKeyZPEOUEJPZKBTMG-NSHDSACASA-N
XLogP3.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
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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Frequently Asked Questions

What is the IUPAC name of (3R)-3-tert-butyl-2,3-dihydroinden-1-one?
The IUPAC name of (3R)-3-tert-butyl-2,3-dihydroinden-1-one (CID 158775656) is (3R)-3-tert-butyl-2,3-dihydroinden-1-one.
What is the SMILES notation for (3R)-3-tert-butyl-2,3-dihydroinden-1-one?
The canonical SMILES for (3R)-3-tert-butyl-2,3-dihydroinden-1-one is CC(C)(C)[C@H]1CC(=O)c2ccccc21.
What is the InChIKey of (3R)-3-tert-butyl-2,3-dihydroinden-1-one?
The InChIKey is ZPEOUEJPZKBTMG-NSHDSACASA-N. The full InChI is InChI=1S/C13H16O/c1-13(2,3)11-8-12(14)10-7-5-4-6-9(10)11/h4-7,11H,8H2,1-3H3/t11-/m0/s1.
What are the key properties of (3R)-3-tert-butyl-2,3-dihydroinden-1-one?
(3R)-3-tert-butyl-2,3-dihydroinden-1-one has a molecular weight of 188.27 g/mol, XLogP of 3.40, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-tert-butyl-2,3-dihydroinden-1-one is sourced from PubChem (CID 158775656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).