(3S)-3,5-bis(methylamino)pentan-2-one;(3S)-3-ethyl-4-oxopentanal

C14H28N2O3 — CID 159361137

IUPAC(3S)-3,5-bis(methylamino)pentan-2-one;(3S)-3-ethyl-4-oxopentanal
SMILESCC[C@@H](CC=O)C(C)=O.CNCC[C@H](NC)C(C)=O
InChIInChI=1S/C7H16N2O.C7H12O2/c1-6(10)7(9-3)4-5-8-2;1-3-7(4-5-8)6(2)9/h7-9H,4-5H2,1-3H3;5,7H,3-4H2,1-2H3/t2*7-/m00/s1
InChIKeyLIOAFLBKNGGVJQ-VGMFFHCQSA-N
MW272.39 g/mol
LogP0.96
Rot. Bonds9

About (3S)-3,5-bis(methylamino)pentan-2-one;(3S)-3-ethyl-4-oxopentanal

(3S)-3,5-bis(methylamino)pentan-2-one;(3S)-3-ethyl-4-oxopentanal (PubChem CID 159361137) has the molecular formula C14H28N2O3 and a molecular weight of 272.39 g/mol. Its IUPAC name is (3S)-3,5-bis(methylamino)pentan-2-one;(3S)-3-ethyl-4-oxopentanal.

Molecular Properties

Compound Name(3S)-3,5-bis(methylamino)pentan-2-one;(3S)-3-ethyl-4-oxopentanal
PubChem CID159361137
Molecular FormulaC14H28N2O3
Molecular Weight272.39 g/mol
Exact Mass272.21
IUPAC Name(3S)-3,5-bis(methylamino)pentan-2-one;(3S)-3-ethyl-4-oxopentanal
SMILESCC[C@@H](CC=O)C(C)=O.CNCC[C@H](NC)C(C)=O
InChIInChI=1S/C7H16N2O.C7H12O2/c1-6(10)7(9-3)4-5-8-2;1-3-7(4-5-8)6(2)9/h7-9H,4-5H2,1-3H3;5,7H,3-4H2,1-2H3/t2*7-/m00/s1
InChIKeyLIOAFLBKNGGVJQ-VGMFFHCQSA-N
XLogP0.96
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(3S)-3,5-bis(methylamino)pentan-2-one;dithiirane;(3S)-3-ethylheptane-2,6-dione
CID 161095635
aziridin-2-one;(3S)-3,5-bis(methylamino)pentan-2-one
CID 158944097
(3R)-3,7-bis(methylamino)heptan-2-one
CID 91227284
2-(methylamino)-4-oxobutanamide
CID 130181448
5-amino-3-(methylamino)pentan-2-one;methane
CID 157156675
(3S)-5-hydroxy-3-(methylamino)pentan-2-one
CID 59960243
(3S)-3-(methylamino)-5-sulfanylpentan-2-one
CID 88948174
3-ethylhex-5-en-2-one
CID 58995117
3-(methylamino)nonan-2-one
CID 21024660
N-[(3S)-1,4-dioxopentan-3-yl]propanamide
CID 155017240
(6S)-6-(methylamino)-2,7-dioxooctanal
CID 135189786
N-[(5S)-5-ethyl-6-oxoheptyl]formamide
CID 159837872

Frequently Asked Questions

What is the IUPAC name of (3S)-3,5-bis(methylamino)pentan-2-one;(3S)-3-ethyl-4-oxopentanal?
The IUPAC name of (3S)-3,5-bis(methylamino)pentan-2-one;(3S)-3-ethyl-4-oxopentanal (CID 159361137) is (3S)-3,5-bis(methylamino)pentan-2-one;(3S)-3-ethyl-4-oxopentanal.
What is the SMILES notation for (3S)-3,5-bis(methylamino)pentan-2-one;(3S)-3-ethyl-4-oxopentanal?
The canonical SMILES for (3S)-3,5-bis(methylamino)pentan-2-one;(3S)-3-ethyl-4-oxopentanal is CC[C@@H](CC=O)C(C)=O.CNCC[C@H](NC)C(C)=O.
What is the InChIKey of (3S)-3,5-bis(methylamino)pentan-2-one;(3S)-3-ethyl-4-oxopentanal?
The InChIKey is LIOAFLBKNGGVJQ-VGMFFHCQSA-N. The full InChI is InChI=1S/C7H16N2O.C7H12O2/c1-6(10)7(9-3)4-5-8-2;1-3-7(4-5-8)6(2)9/h7-9H,4-5H2,1-3H3;5,7H,3-4H2,1-2H3/t2*7-/m00/s1.
What are the key properties of (3S)-3,5-bis(methylamino)pentan-2-one;(3S)-3-ethyl-4-oxopentanal?
(3S)-3,5-bis(methylamino)pentan-2-one;(3S)-3-ethyl-4-oxopentanal has a molecular weight of 272.39 g/mol, XLogP of 0.96, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3,5-bis(methylamino)pentan-2-one;(3S)-3-ethyl-4-oxopentanal is sourced from PubChem (CID 159361137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).