(5R)-5,7,7-trimethyl-1-[(2-methylpropan-2-yl)oxy]octane-2,6-dione

C15H28O3 — CID 163595845

IUPAC(5R)-5,7,7-trimethyl-1-[(2-methylpropan-2-yl)oxy]octane-2,6-dione
SMILESC[C@H](CCC(=O)COC(C)(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C15H28O3/c1-11(13(17)14(2,3)4)8-9-12(16)10-18-15(5,6)7/h11H,8-10H2,1-7H3/t11-/m1/s1
InChIKeyVSLMLJJBCLZGMP-LLVKDONJSA-N
MW256.39 g/mol
LogP3.40
Rot. Bonds6

About (5R)-5,7,7-trimethyl-1-[(2-methylpropan-2-yl)oxy]octane-2,6-dione

(5R)-5,7,7-trimethyl-1-[(2-methylpropan-2-yl)oxy]octane-2,6-dione (PubChem CID 163595845) has the molecular formula C15H28O3 and a molecular weight of 256.39 g/mol. Its IUPAC name is (5R)-5,7,7-trimethyl-1-[(2-methylpropan-2-yl)oxy]octane-2,6-dione.

Molecular Properties

Compound Name(5R)-5,7,7-trimethyl-1-[(2-methylpropan-2-yl)oxy]octane-2,6-dione
PubChem CID163595845
Molecular FormulaC15H28O3
Molecular Weight256.39 g/mol
Exact Mass256.20
IUPAC Name(5R)-5,7,7-trimethyl-1-[(2-methylpropan-2-yl)oxy]octane-2,6-dione
SMILESC[C@H](CCC(=O)COC(C)(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C15H28O3/c1-11(13(17)14(2,3)4)8-9-12(16)10-18-15(5,6)7/h11H,8-10H2,1-7H3/t11-/m1/s1
InChIKeyVSLMLJJBCLZGMP-LLVKDONJSA-N
XLogP3.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5R)-5,7,7-trimethyl-1-[(2-methylpropan-2-yl)oxy]octane-2,6-dione with MolForge

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Related Compounds

(5R)-7,7-dimethyl-1-[(2-methylpropan-2-yl)oxy]-5-propan-2-yloctane-2,6-dione
CID 163612806
(5S)-5-fluoro-7,7-dimethyl-1-[(2-methylpropan-2-yl)oxy]octane-2,6-dione
CID 163464651
6-methyl-1-[(2-methylpropan-2-yl)oxy]heptan-2-one
CID 105125614
5,7,7-trimethyloctane-2,6-dione
CID 87142826
1-hydroxy-3-[(2-methylpropan-2-yl)oxy]propan-2-one
CID 57241276
(4R)-7,7-dimethyl-1-[(2-methylpropan-2-yl)oxy]-4-(2-methylpropyl)octane-2,6-dione;(5R)-7,7-dimethyl-1-[(2-methylpropan-2-yl)oxy]-5-(2-methylpropyl)octane-2,6-dione;(5S)-7,7-dimethyl-1-[(2-methylpropan-2-yl)oxy]-5-(2-methylpropyl)octane-2,6-dione;2-[(2-methylpropan-2-yl)oxy]-N-[(4R)-2,2,6-trimethyl-3-oxoheptan-4-yl]acetamide;2,2,8,8-tetramethyl-5-(2-methylpropyl)nonane-3,7-dione;(4R)-2,2,8,8-tetramethyl-4-(2-methylpropyl)nonane-3,7-dione;(4S)-2,2,8,8-tetramethyl-4-(2-methylpropyl)nonane-3,7-dione
CID 163649544
2,2-dimethyl-N-(2,4,4-trimethyl-3-oxopentan-2-yl)propanamide;2,2,4,4,8,8-hexamethylnonane-3,7-dione;2,2,5,5,8,8-hexamethylnonane-3,7-dione;2-hydroxy-N-(2,4,4-trimethyl-3-oxopentan-2-yl)acetamide;2-methylpropane;(4R)-2,2,4,8,8-pentamethylnonane-3,7-dione;(4S)-2,2,4,8,8-pentamethylnonane-3,7-dione;4,4,7,7-tetramethyl-1-[(2-methylpropan-2-yl)oxy]octane-2,6-dione;5,5,7,7-tetramethyl-1-[(2-methylpropan-2-yl)oxy]octane-2,6-dione;(4S)-4,7,7-trimethyl-1-[(2-methylpropan-2-yl)oxy]octane-2,6-dione;(5R)-5,7,7-trimethyl-1-[(2-methylpropan-2-yl)oxy]octane-2,6-dione;(5S)-5,7,7-trimethyl-1-[(2-methylpropan-2-yl)oxy]octane-2,6-dione
CID 163654473
ethyl 5-[(2-methylpropan-2-yl)oxy]-4-oxopentanoate
CID 103484901
8-methoxy-2,2,4-trimethyloctan-3-one
CID 135139725
ethene;2,2,4-trimethyloctan-3-one
CID 162023724
2,2-dimethyl-7-[(2-methylpropan-2-yl)oxy]heptan-3-one;2,2-dimethyl-6-[(2-methylpropan-2-yl)oxy]hexan-3-one;(5R)-5-fluoro-7,7-dimethyl-1-[(2-methylpropan-2-yl)oxy]octane-2,6-dione;(5S)-5-fluoro-7,7-dimethyl-1-[(2-methylpropan-2-yl)oxy]octane-2,6-dione;(4R)-4-fluoro-2,2,8,8-tetramethylnonane-3,7-dione;(4S)-4-fluoro-2,2,8,8-tetramethylnonane-3,7-dione;5-fluoro-2,2,8,8-tetramethylnonane-3,7-dione;2,2,8,8-tetramethylnonan-3-one;2,2,7,7-tetramethyloctan-3-one
CID 163852610
1-[(2-methylpropan-2-yl)oxy]pent-4-en-2-one
CID 105083103

Frequently Asked Questions

What is the IUPAC name of (5R)-5,7,7-trimethyl-1-[(2-methylpropan-2-yl)oxy]octane-2,6-dione?
The IUPAC name of (5R)-5,7,7-trimethyl-1-[(2-methylpropan-2-yl)oxy]octane-2,6-dione (CID 163595845) is (5R)-5,7,7-trimethyl-1-[(2-methylpropan-2-yl)oxy]octane-2,6-dione.
What is the SMILES notation for (5R)-5,7,7-trimethyl-1-[(2-methylpropan-2-yl)oxy]octane-2,6-dione?
The canonical SMILES for (5R)-5,7,7-trimethyl-1-[(2-methylpropan-2-yl)oxy]octane-2,6-dione is C[C@H](CCC(=O)COC(C)(C)C)C(=O)C(C)(C)C.
What is the InChIKey of (5R)-5,7,7-trimethyl-1-[(2-methylpropan-2-yl)oxy]octane-2,6-dione?
The InChIKey is VSLMLJJBCLZGMP-LLVKDONJSA-N. The full InChI is InChI=1S/C15H28O3/c1-11(13(17)14(2,3)4)8-9-12(16)10-18-15(5,6)7/h11H,8-10H2,1-7H3/t11-/m1/s1.
What are the key properties of (5R)-5,7,7-trimethyl-1-[(2-methylpropan-2-yl)oxy]octane-2,6-dione?
(5R)-5,7,7-trimethyl-1-[(2-methylpropan-2-yl)oxy]octane-2,6-dione has a molecular weight of 256.39 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5,7,7-trimethyl-1-[(2-methylpropan-2-yl)oxy]octane-2,6-dione is sourced from PubChem (CID 163595845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).