propyl 6-(diethylamino)-6-oxohexanoate

C13H25NO3 — CID 123558597

IUPACpropyl 6-(diethylamino)-6-oxohexanoate
SMILESCCCOC(=O)CCCCC(=O)N(CC)CC
InChIInChI=1S/C13H25NO3/c1-4-11-17-13(16)10-8-7-9-12(15)14(5-2)6-3/h4-11H2,1-3H3
InChIKeySPADYGRCPOSLAY-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.37
Rot. Bonds9

About propyl 6-(diethylamino)-6-oxohexanoate

propyl 6-(diethylamino)-6-oxohexanoate (PubChem CID 123558597) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is propyl 6-(diethylamino)-6-oxohexanoate.

Molecular Properties

Compound Namepropyl 6-(diethylamino)-6-oxohexanoate
PubChem CID123558597
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Namepropyl 6-(diethylamino)-6-oxohexanoate
SMILESCCCOC(=O)CCCCC(=O)N(CC)CC
InChIInChI=1S/C13H25NO3/c1-4-11-17-13(16)10-8-7-9-12(15)14(5-2)6-3/h4-11H2,1-3H3
InChIKeySPADYGRCPOSLAY-UHFFFAOYSA-N
XLogP2.37
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propyl 6-(diheptylamino)-6-oxohexanoate
CID 91713245
propyl docosanoate
CID 3015299
propyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate
CID 91717811
bismuthane;propyl pentanoate
CID 174550006
methyl 5-(diethylamino)-5-oxopentanoate
CID 12618393
1-O-propyl 10-O-tetradecyl decanedioate
CID 91736271
propyl 4-[di(nonyl)amino]-4-oxobutanoate
CID 91703014
nonyl 8-[[8-(dioctylamino)-8-oxooctyl]-ethylamino]octanoate
CID 170369434
ethane-1,2-diol;propyl octadecanoate
CID 87479973
ethyl 2-[ethyl(hexanoyl)amino]acetate
CID 61022826
6-O-butyl 1-O-ethyl hexanedioate
CID 22057026
dimethyl-(5-oxo-5-propoxypentyl)azanium
CID 162020301

Frequently Asked Questions

What is the IUPAC name of propyl 6-(diethylamino)-6-oxohexanoate?
The IUPAC name of propyl 6-(diethylamino)-6-oxohexanoate (CID 123558597) is propyl 6-(diethylamino)-6-oxohexanoate.
What is the SMILES notation for propyl 6-(diethylamino)-6-oxohexanoate?
The canonical SMILES for propyl 6-(diethylamino)-6-oxohexanoate is CCCOC(=O)CCCCC(=O)N(CC)CC.
What is the InChIKey of propyl 6-(diethylamino)-6-oxohexanoate?
The InChIKey is SPADYGRCPOSLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-4-11-17-13(16)10-8-7-9-12(15)14(5-2)6-3/h4-11H2,1-3H3.
What are the key properties of propyl 6-(diethylamino)-6-oxohexanoate?
propyl 6-(diethylamino)-6-oxohexanoate has a molecular weight of 243.35 g/mol, XLogP of 2.37, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 6-(diethylamino)-6-oxohexanoate is sourced from PubChem (CID 123558597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).