(3S)-7-(2-ethylbutyl)-9-methyl-3-(methylamino)oxonan-2-one

C16H31NO2 — CID 144822158

IUPAC(3S)-7-(2-ethylbutyl)-9-methyl-3-(methylamino)oxonan-2-one
SMILESCCC(CC)CC1CCC[C@H](NC)C(=O)OC(C)C1
InChIInChI=1S/C16H31NO2/c1-5-13(6-2)11-14-8-7-9-15(17-4)16(18)19-12(3)10-14/h12-15,17H,5-11H2,1-4H3/t12?,14?,15-/m0/s1
InChIKeyYWKGUQTVLUEPEB-ZALBZXLWSA-N
MW269.43 g/mol
LogP3.52
Rot. Bonds5

About (3S)-7-(2-ethylbutyl)-9-methyl-3-(methylamino)oxonan-2-one

(3S)-7-(2-ethylbutyl)-9-methyl-3-(methylamino)oxonan-2-one (PubChem CID 144822158) has the molecular formula C16H31NO2 and a molecular weight of 269.43 g/mol. Its IUPAC name is (3S)-7-(2-ethylbutyl)-9-methyl-3-(methylamino)oxonan-2-one.

Molecular Properties

Compound Name(3S)-7-(2-ethylbutyl)-9-methyl-3-(methylamino)oxonan-2-one
PubChem CID144822158
Molecular FormulaC16H31NO2
Molecular Weight269.43 g/mol
Exact Mass269.24
IUPAC Name(3S)-7-(2-ethylbutyl)-9-methyl-3-(methylamino)oxonan-2-one
SMILESCCC(CC)CC1CCC[C@H](NC)C(=O)OC(C)C1
InChIInChI=1S/C16H31NO2/c1-5-13(6-2)11-14-8-7-9-15(17-4)16(18)19-12(3)10-14/h12-15,17H,5-11H2,1-4H3/t12?,14?,15-/m0/s1
InChIKeyYWKGUQTVLUEPEB-ZALBZXLWSA-N
XLogP3.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-7-(2-ethylbutyl)-9-methyl-3-(methylamino)oxonan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-9-methyl-3-(methylamino)-7-propyloxonan-2-one
CID 144957279
N-ethyl-3-(2-ethylbutyl)cyclohexan-1-amine
CID 82923683
1,3-bis(2-ethylhexyl)cyclohexane;oxirane
CID 88727038
(3S,7R,8R,9S)-8-cyclopentyloxy-9-methyl-3-(methylamino)-7-(3-methylbutyl)oxonan-2-one
CID 129304934
(3S)-9-methyl-3-(methylamino)-7-(3-phenylpropyl)-1,5-dioxonan-2-one
CID 144995839
5-methyl-3-(3-methylbutan-2-ylamino)oxolan-2-one
CID 130635351
4-methyl-3-oxabicyclo[4.3.2]undecan-2-one
CID 123229983
5-methyl-3-(oxolan-2-ylmethylamino)oxolan-2-one
CID 130669953
(3S,5R)-3-[cyclohexylmethyl(methyl)amino]-5-methyloxolan-2-one
CID 95280926
3-(2-ethylbutyl)oxolan-2-one
CID 14047238
1-ethyl-7-methyl-3-(methylamino)azepan-2-one
CID 22984860
(3R)-5-(hydroxymethyl)-3-(methylamino)oxolan-2-one
CID 163712625

Frequently Asked Questions

What is the IUPAC name of (3S)-7-(2-ethylbutyl)-9-methyl-3-(methylamino)oxonan-2-one?
The IUPAC name of (3S)-7-(2-ethylbutyl)-9-methyl-3-(methylamino)oxonan-2-one (CID 144822158) is (3S)-7-(2-ethylbutyl)-9-methyl-3-(methylamino)oxonan-2-one.
What is the SMILES notation for (3S)-7-(2-ethylbutyl)-9-methyl-3-(methylamino)oxonan-2-one?
The canonical SMILES for (3S)-7-(2-ethylbutyl)-9-methyl-3-(methylamino)oxonan-2-one is CCC(CC)CC1CCC[C@H](NC)C(=O)OC(C)C1.
What is the InChIKey of (3S)-7-(2-ethylbutyl)-9-methyl-3-(methylamino)oxonan-2-one?
The InChIKey is YWKGUQTVLUEPEB-ZALBZXLWSA-N. The full InChI is InChI=1S/C16H31NO2/c1-5-13(6-2)11-14-8-7-9-15(17-4)16(18)19-12(3)10-14/h12-15,17H,5-11H2,1-4H3/t12?,14?,15-/m0/s1.
What are the key properties of (3S)-7-(2-ethylbutyl)-9-methyl-3-(methylamino)oxonan-2-one?
(3S)-7-(2-ethylbutyl)-9-methyl-3-(methylamino)oxonan-2-one has a molecular weight of 269.43 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-(2-ethylbutyl)-9-methyl-3-(methylamino)oxonan-2-one is sourced from PubChem (CID 144822158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).