(5S)-5-tert-butyl-2,2,6-trimethyloctan-3-one

C15H30O — CID 159081424

IUPAC(5S)-5-tert-butyl-2,2,6-trimethyloctan-3-one
SMILESCCC(C)[C@H](CC(=O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C15H30O/c1-9-11(2)12(14(3,4)5)10-13(16)15(6,7)8/h11-12H,9-10H2,1-8H3/t11?,12-/m0/s1
InChIKeyKAXGKTXSAYVJFV-KIYNQFGBSA-N
MW226.40 g/mol
LogP4.70
Rot. Bonds4

About (5S)-5-tert-butyl-2,2,6-trimethyloctan-3-one

(5S)-5-tert-butyl-2,2,6-trimethyloctan-3-one (PubChem CID 159081424) has the molecular formula C15H30O and a molecular weight of 226.40 g/mol. Its IUPAC name is (5S)-5-tert-butyl-2,2,6-trimethyloctan-3-one.

Molecular Properties

Compound Name(5S)-5-tert-butyl-2,2,6-trimethyloctan-3-one
PubChem CID159081424
Molecular FormulaC15H30O
Molecular Weight226.40 g/mol
Exact Mass226.23
IUPAC Name(5S)-5-tert-butyl-2,2,6-trimethyloctan-3-one
SMILESCCC(C)[C@H](CC(=O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C15H30O/c1-9-11(2)12(14(3,4)5)10-13(16)15(6,7)8/h11-12H,9-10H2,1-8H3/t11?,12-/m0/s1
InChIKeyKAXGKTXSAYVJFV-KIYNQFGBSA-N
XLogP4.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
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-iodo-2,2-dimethylhexan-3-one
CID 22934221
5-aminooxy-2,2-dimethylhexan-3-one
CID 22479459
1,1-diethoxy-4,4-dimethylpentan-3-one
CID 13112448
5-hydroxy-2,2,8,8-tetramethylnonane-3,7-dione
CID 90394412
3,6,6-trimethylheptane-2,5-dione
CID 58992313
2-tert-butyl-3-methyl-N-propylpentan-1-amine
CID 83138330
3-ethyl-2-fluoro-2,4-dimethylhexanoic acid
CID 134225925
(5S)-5-(diethoxyphosphorylmethyl)-2,2,6-trimethylheptan-3-one
CID 15200871
methyl 2,2,3,6,6-pentamethyl-5-oxoheptanoate
CID 10489549
methyl (2S)-2-hydroxy-5,5-dimethyl-4-oxohexanoate
CID 155654768
(5S,6R)-6-ethylsulfanyl-5-methoxy-2,2-dimethylheptan-3-one
CID 10399064
N-(2-tert-butyl-3-methylpentyl)cyclopropanamine
CID 83138542

Frequently Asked Questions

What is the IUPAC name of (5S)-5-tert-butyl-2,2,6-trimethyloctan-3-one?
The IUPAC name of (5S)-5-tert-butyl-2,2,6-trimethyloctan-3-one (CID 159081424) is (5S)-5-tert-butyl-2,2,6-trimethyloctan-3-one.
What is the SMILES notation for (5S)-5-tert-butyl-2,2,6-trimethyloctan-3-one?
The canonical SMILES for (5S)-5-tert-butyl-2,2,6-trimethyloctan-3-one is CCC(C)[C@H](CC(=O)C(C)(C)C)C(C)(C)C.
What is the InChIKey of (5S)-5-tert-butyl-2,2,6-trimethyloctan-3-one?
The InChIKey is KAXGKTXSAYVJFV-KIYNQFGBSA-N. The full InChI is InChI=1S/C15H30O/c1-9-11(2)12(14(3,4)5)10-13(16)15(6,7)8/h11-12H,9-10H2,1-8H3/t11?,12-/m0/s1.
What are the key properties of (5S)-5-tert-butyl-2,2,6-trimethyloctan-3-one?
(5S)-5-tert-butyl-2,2,6-trimethyloctan-3-one has a molecular weight of 226.40 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-tert-butyl-2,2,6-trimethyloctan-3-one is sourced from PubChem (CID 159081424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).