2,2,6,6,8,8-hexamethyl-5-(propan-2-ylsulfonylmethyl)nonan-3-one

C19H38O3S — CID 176795428

IUPAC2,2,6,6,8,8-hexamethyl-5-(propan-2-ylsulfonylmethyl)nonan-3-one
SMILESCC(C)S(=O)(=O)CC(CC(=O)C(C)(C)C)C(C)(C)CC(C)(C)C
InChIInChI=1S/C19H38O3S/c1-14(2)23(21,22)12-15(11-16(20)18(6,7)8)19(9,10)13-17(3,4)5/h14-15H,11-13H2,1-10H3
InChIKeyQEKRQUKIUZVUHZ-UHFFFAOYSA-N
MW346.58 g/mol
LogP4.89
Rot. Bonds7

About 2,2,6,6,8,8-hexamethyl-5-(propan-2-ylsulfonylmethyl)nonan-3-one

2,2,6,6,8,8-hexamethyl-5-(propan-2-ylsulfonylmethyl)nonan-3-one (PubChem CID 176795428) has the molecular formula C19H38O3S and a molecular weight of 346.58 g/mol. Its IUPAC name is 2,2,6,6,8,8-hexamethyl-5-(propan-2-ylsulfonylmethyl)nonan-3-one.

Molecular Properties

Compound Name2,2,6,6,8,8-hexamethyl-5-(propan-2-ylsulfonylmethyl)nonan-3-one
PubChem CID176795428
Molecular FormulaC19H38O3S
Molecular Weight346.58 g/mol
Exact Mass346.25
IUPAC Name2,2,6,6,8,8-hexamethyl-5-(propan-2-ylsulfonylmethyl)nonan-3-one
SMILESCC(C)S(=O)(=O)CC(CC(=O)C(C)(C)C)C(C)(C)CC(C)(C)C
InChIInChI=1S/C19H38O3S/c1-14(2)23(21,22)12-15(11-16(20)18(6,7)8)19(9,10)13-17(3,4)5/h14-15H,11-13H2,1-10H3
InChIKeyQEKRQUKIUZVUHZ-UHFFFAOYSA-N
XLogP4.89
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.58
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4,4-dimethyl-1-propan-2-ylsulfonylpentan-3-one
CID 167554026
(3R)-2,2-dimethyl-3-(propan-2-ylsulfonylmethyl)pentane
CID 58573491
5-hydroxy-2,2,8,8-tetramethylnonane-3,7-dione
CID 90394412
5-iodo-2,2-dimethylhexan-3-one
CID 22934221
3,6,6-trimethylheptane-2,5-dione
CID 58992313
3,3-dimethyl-1-(2-methylpropylsulfonyl)butan-2-one
CID 64641996
5-aminooxy-2,2-dimethylhexan-3-one
CID 22479459
1-(difluoromethylsulfonyl)-3,3-dimethylbutan-2-one
CID 58435949
N-(2,4,4-trimethylpentan-2-yl)propane-2-sulfonamide
CID 61361025
2,2,5-trimethylundecan-3-one
CID 177435027
2,3,3,5,5-pentamethylhexaneperoxoic acid
CID 88592568
(1S)-1-cyclopropyl-1-hydroxy-4,4-dimethylpentan-3-one
CID 167352172

Frequently Asked Questions

What is the IUPAC name of 2,2,6,6,8,8-hexamethyl-5-(propan-2-ylsulfonylmethyl)nonan-3-one?
The IUPAC name of 2,2,6,6,8,8-hexamethyl-5-(propan-2-ylsulfonylmethyl)nonan-3-one (CID 176795428) is 2,2,6,6,8,8-hexamethyl-5-(propan-2-ylsulfonylmethyl)nonan-3-one.
What is the SMILES notation for 2,2,6,6,8,8-hexamethyl-5-(propan-2-ylsulfonylmethyl)nonan-3-one?
The canonical SMILES for 2,2,6,6,8,8-hexamethyl-5-(propan-2-ylsulfonylmethyl)nonan-3-one is CC(C)S(=O)(=O)CC(CC(=O)C(C)(C)C)C(C)(C)CC(C)(C)C.
What is the InChIKey of 2,2,6,6,8,8-hexamethyl-5-(propan-2-ylsulfonylmethyl)nonan-3-one?
The InChIKey is QEKRQUKIUZVUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O3S/c1-14(2)23(21,22)12-15(11-16(20)18(6,7)8)19(9,10)13-17(3,4)5/h14-15H,11-13H2,1-10H3.
What are the key properties of 2,2,6,6,8,8-hexamethyl-5-(propan-2-ylsulfonylmethyl)nonan-3-one?
2,2,6,6,8,8-hexamethyl-5-(propan-2-ylsulfonylmethyl)nonan-3-one has a molecular weight of 346.58 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6,6,8,8-hexamethyl-5-(propan-2-ylsulfonylmethyl)nonan-3-one is sourced from PubChem (CID 176795428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).