2-(methylamino)octane-3,5-dione

C9H17NO2 — CID 535695

IUPAC2-(methylamino)octane-3,5-dione
SMILESCCCC(=O)CC(=O)C(C)NC
InChIInChI=1S/C9H17NO2/c1-4-5-8(11)6-9(12)7(2)10-3/h7,10H,4-6H2,1-3H3
InChIKeyLHSAIYLXFKYXAJ-UHFFFAOYSA-N
MW171.24 g/mol
LogP0.92
Rot. Bonds6

About 2-(methylamino)octane-3,5-dione

2-(methylamino)octane-3,5-dione (PubChem CID 535695) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 2-(methylamino)octane-3,5-dione.

Molecular Properties

Compound Name2-(methylamino)octane-3,5-dione
PubChem CID535695
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name2-(methylamino)octane-3,5-dione
SMILESCCCC(=O)CC(=O)C(C)NC
InChIInChI=1S/C9H17NO2/c1-4-5-8(11)6-9(12)7(2)10-3/h7,10H,4-6H2,1-3H3
InChIKeyLHSAIYLXFKYXAJ-UHFFFAOYSA-N
XLogP0.92
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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1-Piperidin-1-ium-2-ylpropan-1-one
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N-(2-oxononan-3-yl)acetamide
CID 321465
3,7-Bis(methylamino)heptan-2-one
CID 20583808
7-(Dimethylamino)-3-(methylamino)heptan-2-one
CID 20583811
2-(2-Oxobutylamino)cycloheptan-1-one
CID 20698656
8-Amino-4-(ethylamino)octan-3-one
CID 20755672
8-Amino-4-(2-oxopropylamino)octan-3-one
CID 20778303
3-Amino-7-(methylamino)heptan-2-one
CID 20793774
3-(Methylamino)nonan-2-one
CID 21024660
3-(Methylamino)octan-2-one
CID 21024661
3-(Methylamino)heptan-4-one
CID 21037691

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)octane-3,5-dione?
The IUPAC name of 2-(methylamino)octane-3,5-dione (CID 535695) is 2-(methylamino)octane-3,5-dione.
What is the SMILES notation for 2-(methylamino)octane-3,5-dione?
The canonical SMILES for 2-(methylamino)octane-3,5-dione is CCCC(=O)CC(=O)C(C)NC.
What is the InChIKey of 2-(methylamino)octane-3,5-dione?
The InChIKey is LHSAIYLXFKYXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-4-5-8(11)6-9(12)7(2)10-3/h7,10H,4-6H2,1-3H3.
What are the key properties of 2-(methylamino)octane-3,5-dione?
2-(methylamino)octane-3,5-dione has a molecular weight of 171.24 g/mol, XLogP of 0.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)octane-3,5-dione is sourced from PubChem (CID 535695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).