(3S)-2-hydroxy-2,5-dimethyl-3-(methylamino)nonan-4-one

C12H25NO2 — CID 167137353

IUPAC(3S)-2-hydroxy-2,5-dimethyl-3-(methylamino)nonan-4-one
SMILESCCCCC(C)C(=O)[C@@H](NC)C(C)(C)O
InChIInChI=1S/C12H25NO2/c1-6-7-8-9(2)10(14)11(13-5)12(3,4)15/h9,11,13,15H,6-8H2,1-5H3/t9?,11-/m1/s1
InChIKeyXPWLLVFTHVGHJU-HCCKASOXSA-N
MW215.34 g/mol
LogP1.74
Rot. Bonds7

About (3S)-2-hydroxy-2,5-dimethyl-3-(methylamino)nonan-4-one

(3S)-2-hydroxy-2,5-dimethyl-3-(methylamino)nonan-4-one (PubChem CID 167137353) has the molecular formula C12H25NO2 and a molecular weight of 215.34 g/mol. Its IUPAC name is (3S)-2-hydroxy-2,5-dimethyl-3-(methylamino)nonan-4-one.

Molecular Properties

Compound Name(3S)-2-hydroxy-2,5-dimethyl-3-(methylamino)nonan-4-one
PubChem CID167137353
Molecular FormulaC12H25NO2
Molecular Weight215.34 g/mol
Exact Mass215.19
IUPAC Name(3S)-2-hydroxy-2,5-dimethyl-3-(methylamino)nonan-4-one
SMILESCCCCC(C)C(=O)[C@@H](NC)C(C)(C)O
InChIInChI=1S/C12H25NO2/c1-6-7-8-9(2)10(14)11(13-5)12(3,4)15/h9,11,13,15H,6-8H2,1-5H3/t9?,11-/m1/s1
InChIKeyXPWLLVFTHVGHJU-HCCKASOXSA-N
XLogP1.74
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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4-butyl-2-methyloctan-3-one
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2,4-dimethyldecan-3-one
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2-methylhexanamide
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(2R)-2-methylhexanoate
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(2S)-2-(4,4-dimethylpentan-2-ylamino)hexanoic acid
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(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]hexanoic acid
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methyl 2,2,3-trimethylheptanoate
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(2-hydroxy-2-methylheptan-3-yl)carbamic acid
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methyl 2-[(2,3-dihydroxy-2-methylpropyl)amino]hexanoate
CID 103255975

Frequently Asked Questions

What is the IUPAC name of (3S)-2-hydroxy-2,5-dimethyl-3-(methylamino)nonan-4-one?
The IUPAC name of (3S)-2-hydroxy-2,5-dimethyl-3-(methylamino)nonan-4-one (CID 167137353) is (3S)-2-hydroxy-2,5-dimethyl-3-(methylamino)nonan-4-one.
What is the SMILES notation for (3S)-2-hydroxy-2,5-dimethyl-3-(methylamino)nonan-4-one?
The canonical SMILES for (3S)-2-hydroxy-2,5-dimethyl-3-(methylamino)nonan-4-one is CCCCC(C)C(=O)[C@@H](NC)C(C)(C)O.
What is the InChIKey of (3S)-2-hydroxy-2,5-dimethyl-3-(methylamino)nonan-4-one?
The InChIKey is XPWLLVFTHVGHJU-HCCKASOXSA-N. The full InChI is InChI=1S/C12H25NO2/c1-6-7-8-9(2)10(14)11(13-5)12(3,4)15/h9,11,13,15H,6-8H2,1-5H3/t9?,11-/m1/s1.
What are the key properties of (3S)-2-hydroxy-2,5-dimethyl-3-(methylamino)nonan-4-one?
(3S)-2-hydroxy-2,5-dimethyl-3-(methylamino)nonan-4-one has a molecular weight of 215.34 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-hydroxy-2,5-dimethyl-3-(methylamino)nonan-4-one is sourced from PubChem (CID 167137353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).