(4S)-2,2,5,5-tetramethyl-4-(propan-2-ylamino)hexan-3-one

C13H27NO — CID 59750018

IUPAC(4S)-2,2,5,5-tetramethyl-4-(propan-2-ylamino)hexan-3-one
SMILESCC(C)N[C@H](C(=O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C13H27NO/c1-9(2)14-10(12(3,4)5)11(15)13(6,7)8/h9-10,14H,1-8H3/t10-/m1/s1
InChIKeyMLZVUHKDHXFXCF-SNVBAGLBSA-N
MW213.36 g/mol
LogP3.01
Rot. Bonds3

About (4S)-2,2,5,5-tetramethyl-4-(propan-2-ylamino)hexan-3-one

(4S)-2,2,5,5-tetramethyl-4-(propan-2-ylamino)hexan-3-one (PubChem CID 59750018) has the molecular formula C13H27NO and a molecular weight of 213.36 g/mol. Its IUPAC name is (4S)-2,2,5,5-tetramethyl-4-(propan-2-ylamino)hexan-3-one.

Molecular Properties

Compound Name(4S)-2,2,5,5-tetramethyl-4-(propan-2-ylamino)hexan-3-one
PubChem CID59750018
Molecular FormulaC13H27NO
Molecular Weight213.36 g/mol
Exact Mass213.21
IUPAC Name(4S)-2,2,5,5-tetramethyl-4-(propan-2-ylamino)hexan-3-one
SMILESCC(C)N[C@H](C(=O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C13H27NO/c1-9(2)14-10(12(3,4)5)11(15)13(6,7)8/h9-10,14H,1-8H3/t10-/m1/s1
InChIKeyMLZVUHKDHXFXCF-SNVBAGLBSA-N
XLogP3.01
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.36
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-4,4-dimethyl-3-(propan-2-ylamino)pentan-2-one
CID 158863781
3,3-dimethyl-N-(2,2,5,5-tetramethyl-4-oxohexan-3-yl)butanamide
CID 58938787
(4S,5R)-5-hydroxy-2,2-dimethyl-4-(propan-2-ylamino)hexan-3-one
CID 177276699
propan-2-yl N-(2,2,5,5-tetramethyl-4-oxohexan-3-yl)carbamate
CID 58331813
methane;(2S)-2-(propan-2-ylamino)-N-[(3S)-2,5,5-trimethyl-4-oxohexan-3-yl]propanamide
CID 159918329
2,2,4,5,5-pentamethylhexan-3-one;2,2,5,5-tetramethylhexane-3,4-dione
CID 161494050
(4S)-2,2-dimethyl-4-(methylamino)pentan-3-one;sulfane
CID 160564575
4-(tert-butylamino)-2,2,5,5,7-pentamethyloctan-3-one
CID 121263476
cyclobutylmethyl N-(2,2,5,5-tetramethyl-4-oxohexan-3-yl)carbamate
CID 58938797
(4S,5S)-5-hydroxy-2,2,6,6-tetramethyl-4-propan-2-ylheptan-3-one
CID 134905198
4-chloro-2,2,5,5-tetramethylhexan-3-one
CID 11183114
N-(2,5,5-trimethyl-4-oxohexan-3-yl)propanamide
CID 126543294

Frequently Asked Questions

What is the IUPAC name of (4S)-2,2,5,5-tetramethyl-4-(propan-2-ylamino)hexan-3-one?
The IUPAC name of (4S)-2,2,5,5-tetramethyl-4-(propan-2-ylamino)hexan-3-one (CID 59750018) is (4S)-2,2,5,5-tetramethyl-4-(propan-2-ylamino)hexan-3-one.
What is the SMILES notation for (4S)-2,2,5,5-tetramethyl-4-(propan-2-ylamino)hexan-3-one?
The canonical SMILES for (4S)-2,2,5,5-tetramethyl-4-(propan-2-ylamino)hexan-3-one is CC(C)N[C@H](C(=O)C(C)(C)C)C(C)(C)C.
What is the InChIKey of (4S)-2,2,5,5-tetramethyl-4-(propan-2-ylamino)hexan-3-one?
The InChIKey is MLZVUHKDHXFXCF-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H27NO/c1-9(2)14-10(12(3,4)5)11(15)13(6,7)8/h9-10,14H,1-8H3/t10-/m1/s1.
What are the key properties of (4S)-2,2,5,5-tetramethyl-4-(propan-2-ylamino)hexan-3-one?
(4S)-2,2,5,5-tetramethyl-4-(propan-2-ylamino)hexan-3-one has a molecular weight of 213.36 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2,2,5,5-tetramethyl-4-(propan-2-ylamino)hexan-3-one is sourced from PubChem (CID 59750018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).