4-tert-butyl-2,2,6,6-tetramethylheptan-3-one

C15H30O — CID 157168171

IUPAC4-tert-butyl-2,2,6,6-tetramethylheptan-3-one
SMILESCC(C)(C)CC(C(=O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C15H30O/c1-13(2,3)10-11(14(4,5)6)12(16)15(7,8)9/h11H,10H2,1-9H3
InChIKeyUMKFLYOBLYWBDF-UHFFFAOYSA-N
MW226.40 g/mol
LogP4.70
Rot. Bonds2

About 4-tert-butyl-2,2,6,6-tetramethylheptan-3-one

4-tert-butyl-2,2,6,6-tetramethylheptan-3-one (PubChem CID 157168171) has the molecular formula C15H30O and a molecular weight of 226.40 g/mol. Its IUPAC name is 4-tert-butyl-2,2,6,6-tetramethylheptan-3-one.

Molecular Properties

Compound Name4-tert-butyl-2,2,6,6-tetramethylheptan-3-one
PubChem CID157168171
Molecular FormulaC15H30O
Molecular Weight226.40 g/mol
Exact Mass226.23
IUPAC Name4-tert-butyl-2,2,6,6-tetramethylheptan-3-one
SMILESCC(C)(C)CC(C(=O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C15H30O/c1-13(2,3)10-11(14(4,5)6)12(16)15(7,8)9/h11H,10H2,1-9H3
InChIKeyUMKFLYOBLYWBDF-UHFFFAOYSA-N
XLogP4.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.40
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-tert-butyl-3-hydroxy-3,7,7-trimethyloctan-4-one
CID 89370533
3-tert-butyl-5,5-dimethylhexan-2-one
CID 89376831
(4S,5R)-4-hydroxy-2,2,5,7,7-pentamethyloctan-3-one
CID 153298932
(4R,5S)-4-hydroxy-2,2,5,7,7-pentamethyloctan-3-one
CID 153298947
N,N-diamino-2-tert-butyl-4,4-dimethylpentanamide
CID 174169742
2-tert-butyl-N-ethyl-4,4-dimethylpentanamide
CID 88561290
acetyl 2-tert-butyl-4,4-dimethylpentanoate
CID 89383635
2-tert-butyl-4,4-dimethyl-N-propylpentanamide
CID 121265105
2-tert-butyl-N-carbamoyl-4,4-dimethylpentanamide
CID 144616082
2-[2-[2-(2-tert-butyl-4,4-dimethylpentanoyl)oxyethoxy]ethoxy]ethyl 2-tert-butyl-4,4-dimethylpentanoate
CID 166861272
4-ethyl-5-hydroxy-2,2,5-trimethylhexan-3-one
CID 131848438
4-ethyl-2,2-dimethylhexan-3-one
CID 15584308

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2,2,6,6-tetramethylheptan-3-one?
The IUPAC name of 4-tert-butyl-2,2,6,6-tetramethylheptan-3-one (CID 157168171) is 4-tert-butyl-2,2,6,6-tetramethylheptan-3-one.
What is the SMILES notation for 4-tert-butyl-2,2,6,6-tetramethylheptan-3-one?
The canonical SMILES for 4-tert-butyl-2,2,6,6-tetramethylheptan-3-one is CC(C)(C)CC(C(=O)C(C)(C)C)C(C)(C)C.
What is the InChIKey of 4-tert-butyl-2,2,6,6-tetramethylheptan-3-one?
The InChIKey is UMKFLYOBLYWBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O/c1-13(2,3)10-11(14(4,5)6)12(16)15(7,8)9/h11H,10H2,1-9H3.
What are the key properties of 4-tert-butyl-2,2,6,6-tetramethylheptan-3-one?
4-tert-butyl-2,2,6,6-tetramethylheptan-3-one has a molecular weight of 226.40 g/mol, XLogP of 4.70, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2,2,6,6-tetramethylheptan-3-one is sourced from PubChem (CID 157168171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).