3,3-dimethyl-4-(methylamino)-5-oxohexanal

C9H17NO2 — CID 20645000

IUPAC3,3-dimethyl-4-(methylamino)-5-oxohexanal
SMILESCNC(C(C)=O)C(C)(C)CC=O
InChIInChI=1S/C9H17NO2/c1-7(12)8(10-4)9(2,3)5-6-11/h6,8,10H,5H2,1-4H3
InChIKeyZXYJIIVDOVPOET-UHFFFAOYSA-N
MW171.24 g/mol
LogP0.78
Rot. Bonds5

About 3,3-dimethyl-4-(methylamino)-5-oxohexanal

3,3-dimethyl-4-(methylamino)-5-oxohexanal (PubChem CID 20645000) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 3,3-dimethyl-4-(methylamino)-5-oxohexanal.

Molecular Properties

Compound Name3,3-dimethyl-4-(methylamino)-5-oxohexanal
PubChem CID20645000
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name3,3-dimethyl-4-(methylamino)-5-oxohexanal
SMILESCNC(C(C)=O)C(C)(C)CC=O
InChIInChI=1S/C9H17NO2/c1-7(12)8(10-4)9(2,3)5-6-11/h6,8,10H,5H2,1-4H3
InChIKeyZXYJIIVDOVPOET-UHFFFAOYSA-N
XLogP0.78
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-(methylamino)-4-oxobutanamide
CID 175751505
3-[[(Z)-8-acetamido-2,7,7-trimethyl-9-oxodec-4-en-2-yl]amino]-2-(methylamino)propanamide;ethane
CID 169248883
(3R)-4-[[(2R)-2-amino-3-oxobutyl]disulfanyl]-4-methyl-3-(methylamino)pentan-2-one
CID 149056505
4-ethyl-3,3-dimethylhexanal
CID 174632708
2-aminoacetaldehyde;ethane;3-(methylamino)butan-2-one;propane
CID 170595575
(3R)-4,4-dimethyl-3-(propan-2-ylamino)pentan-2-one
CID 158863781
N-[3,3-dimethyl-2-(methylamino)butyl]-N,3,3-trimethyl-5-oxopentanamide;ethane
CID 143105338
2,2-dimethyl-4-oxo-N-propan-2-ylbutanamide
CID 141082926
5-amino-3,3,5-trimethyl-2-(methylamino)hexanoic acid
CID 144799447
3,3-dimethyl-2-(methylamino)butanoic acid;ethane
CID 143824756
4-(tert-butyldisulfanyl)-3-(methylamino)butan-2-one
CID 122647595
3-(diethylaminomethylamino)-4,4-dimethylpentan-2-one
CID 89032849

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-(methylamino)-5-oxohexanal?
The IUPAC name of 3,3-dimethyl-4-(methylamino)-5-oxohexanal (CID 20645000) is 3,3-dimethyl-4-(methylamino)-5-oxohexanal.
What is the SMILES notation for 3,3-dimethyl-4-(methylamino)-5-oxohexanal?
The canonical SMILES for 3,3-dimethyl-4-(methylamino)-5-oxohexanal is CNC(C(C)=O)C(C)(C)CC=O.
What is the InChIKey of 3,3-dimethyl-4-(methylamino)-5-oxohexanal?
The InChIKey is ZXYJIIVDOVPOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-7(12)8(10-4)9(2,3)5-6-11/h6,8,10H,5H2,1-4H3.
What are the key properties of 3,3-dimethyl-4-(methylamino)-5-oxohexanal?
3,3-dimethyl-4-(methylamino)-5-oxohexanal has a molecular weight of 171.24 g/mol, XLogP of 0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-(methylamino)-5-oxohexanal is sourced from PubChem (CID 20645000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).