(4S)-4-amino-2,2-dimethyloctan-3-one;ethane;molecular hydrogen

C12H29NO — CID 177241681

IUPAC(4S)-4-amino-2,2-dimethyloctan-3-one;ethane;molecular hydrogen
SMILESCC.CCCC[C@H](N)C(=O)C(C)(C)C.[H][H]
InChIInChI=1S/C10H21NO.C2H6.H2/c1-5-6-7-8(11)9(12)10(2,3)4;1-2;/h8H,5-7,11H2,1-4H3;1-2H3;1H/t8-;;/m0../s1
InChIKeyGNUMDGGSMZQWAC-JZGIKJSDSA-N
MW203.37 g/mol
LogP3.39
Rot. Bonds4

About (4S)-4-amino-2,2-dimethyloctan-3-one;ethane;molecular hydrogen

(4S)-4-amino-2,2-dimethyloctan-3-one;ethane;molecular hydrogen (PubChem CID 177241681) has the molecular formula C12H29NO and a molecular weight of 203.37 g/mol. Its IUPAC name is (4S)-4-amino-2,2-dimethyloctan-3-one;ethane;molecular hydrogen.

Molecular Properties

Compound Name(4S)-4-amino-2,2-dimethyloctan-3-one;ethane;molecular hydrogen
PubChem CID177241681
Molecular FormulaC12H29NO
Molecular Weight203.37 g/mol
Exact Mass203.22
IUPAC Name(4S)-4-amino-2,2-dimethyloctan-3-one;ethane;molecular hydrogen
SMILESCC.CCCC[C@H](N)C(=O)C(C)(C)C.[H][H]
InChIInChI=1S/C10H21NO.C2H6.H2/c1-5-6-7-8(11)9(12)10(2,3)4;1-2;/h8H,5-7,11H2,1-4H3;1-2H3;1H/t8-;;/m0../s1
InChIKeyGNUMDGGSMZQWAC-JZGIKJSDSA-N
XLogP3.39
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.37
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-amino-2,2-dimethylheptan-3-one
CID 116554671
(4S)-4-amino-6,6-dimethyl-5-oxoheptanoic acid;sulfane
CID 158948664
4-amino-2,2,6-trimethylnonan-3-one;ethane
CID 142239507
(4S)-4-amino-2,2,7,7-tetramethyloctan-3-one
CID 167383271
(4R)-4,9-diamino-2,2-dimethyldec-9-en-3-one
CID 163441326
tert-butyl (2S)-2-aminohexanoate;hydrochloride
CID 86590451
(2S)-2-aminohexanoic acid;dihydrochloride
CID 142770522
ethene;2,2,4-trimethyloctan-3-one
CID 162023724
methyl (2S)-2-aminohexanoate
CID 7018840
(2S)-2-aminohexanoic acid;(2R)-2-aminopentanoic acid
CID 158530553
ethyl 2-aminohexanoate;hydrochloride
CID 18387178
2,2-dimethyl-4-octadecyldocosan-3-one
CID 169059642

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-2,2-dimethyloctan-3-one;ethane;molecular hydrogen?
The IUPAC name of (4S)-4-amino-2,2-dimethyloctan-3-one;ethane;molecular hydrogen (CID 177241681) is (4S)-4-amino-2,2-dimethyloctan-3-one;ethane;molecular hydrogen.
What is the SMILES notation for (4S)-4-amino-2,2-dimethyloctan-3-one;ethane;molecular hydrogen?
The canonical SMILES for (4S)-4-amino-2,2-dimethyloctan-3-one;ethane;molecular hydrogen is CC.CCCC[C@H](N)C(=O)C(C)(C)C.[H][H].
What is the InChIKey of (4S)-4-amino-2,2-dimethyloctan-3-one;ethane;molecular hydrogen?
The InChIKey is GNUMDGGSMZQWAC-JZGIKJSDSA-N. The full InChI is InChI=1S/C10H21NO.C2H6.H2/c1-5-6-7-8(11)9(12)10(2,3)4;1-2;/h8H,5-7,11H2,1-4H3;1-2H3;1H/t8-;;/m0../s1.
What are the key properties of (4S)-4-amino-2,2-dimethyloctan-3-one;ethane;molecular hydrogen?
(4S)-4-amino-2,2-dimethyloctan-3-one;ethane;molecular hydrogen has a molecular weight of 203.37 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-2,2-dimethyloctan-3-one;ethane;molecular hydrogen is sourced from PubChem (CID 177241681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).