3-tert-butyl-5,5-dimethylhexan-2-one

C12H24O — CID 89376831

IUPAC3-tert-butyl-5,5-dimethylhexan-2-one
SMILESCC(=O)C(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C12H24O/c1-9(13)10(12(5,6)7)8-11(2,3)4/h10H,8H2,1-7H3
InChIKeyJPGGHOWGVNDWGI-UHFFFAOYSA-N
MW184.32 g/mol
LogP3.67
Rot. Bonds2

About 3-tert-butyl-5,5-dimethylhexan-2-one

3-tert-butyl-5,5-dimethylhexan-2-one (PubChem CID 89376831) has the molecular formula C12H24O and a molecular weight of 184.32 g/mol. Its IUPAC name is 3-tert-butyl-5,5-dimethylhexan-2-one.

Molecular Properties

Compound Name3-tert-butyl-5,5-dimethylhexan-2-one
PubChem CID89376831
Molecular FormulaC12H24O
Molecular Weight184.32 g/mol
Exact Mass184.18
IUPAC Name3-tert-butyl-5,5-dimethylhexan-2-one
SMILESCC(=O)C(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C12H24O/c1-9(13)10(12(5,6)7)8-11(2,3)4/h10H,8H2,1-7H3
InChIKeyJPGGHOWGVNDWGI-UHFFFAOYSA-N
XLogP3.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.32
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5,5-dimethylhexan-2-one?
The IUPAC name of 3-tert-butyl-5,5-dimethylhexan-2-one (CID 89376831) is 3-tert-butyl-5,5-dimethylhexan-2-one.
What is the SMILES notation for 3-tert-butyl-5,5-dimethylhexan-2-one?
The canonical SMILES for 3-tert-butyl-5,5-dimethylhexan-2-one is CC(=O)C(CC(C)(C)C)C(C)(C)C.
What is the InChIKey of 3-tert-butyl-5,5-dimethylhexan-2-one?
The InChIKey is JPGGHOWGVNDWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O/c1-9(13)10(12(5,6)7)8-11(2,3)4/h10H,8H2,1-7H3.
What are the key properties of 3-tert-butyl-5,5-dimethylhexan-2-one?
3-tert-butyl-5,5-dimethylhexan-2-one has a molecular weight of 184.32 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5,5-dimethylhexan-2-one is sourced from PubChem (CID 89376831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).