4-(diethylamino)butyl 3-oxobutanoate

C12H23NO3 — CID 150051023

IUPAC4-(diethylamino)butyl 3-oxobutanoate
SMILESCCN(CC)CCCCOC(=O)CC(C)=O
InChIInChI=1S/C12H23NO3/c1-4-13(5-2)8-6-7-9-16-12(15)10-11(3)14/h4-10H2,1-3H3
InChIKeyDLHZHECUWCEZHP-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.63
Rot. Bonds9

About 4-(diethylamino)butyl 3-oxobutanoate

4-(diethylamino)butyl 3-oxobutanoate (PubChem CID 150051023) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 4-(diethylamino)butyl 3-oxobutanoate.

Molecular Properties

Compound Name4-(diethylamino)butyl 3-oxobutanoate
PubChem CID150051023
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name4-(diethylamino)butyl 3-oxobutanoate
SMILESCCN(CC)CCCCOC(=O)CC(C)=O
InChIInChI=1S/C12H23NO3/c1-4-13(5-2)8-6-7-9-16-12(15)10-11(3)14/h4-10H2,1-3H3
InChIKeyDLHZHECUWCEZHP-UHFFFAOYSA-N
XLogP1.63
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis[4-(diethylamino)butyl] propanedioate
CID 156562858
18-(3-oxobutanoyloxy)octadecyl 3-oxobutanoate
CID 174867872
bis[6-(diethylamino)hexyl] carbonate
CID 54452513
dodecyl 3-oxobutanoate;iridium(3+)
CID 159927112
tetradecyl 3-oxobutanoate
CID 3018053
4-[4-(3-oxobutanoyloxy)butoxy]butyl 3-oxobutanoate
CID 19862823
CID 157257666
CID 157257666
bis[6-(diethylamino)hexyl] carbonate;hydrate;dihydrochloride
CID 173301568
10-(diethylamino)decyl 2-methylprop-2-enoate
CID 88816088
bis[3-(diethylamino)propyl] carbonate
CID 18944359
butyl 3-oxobutanoate;ethyl 3-oxobutanoate
CID 146405980
CID 174010549
CID 174010549

Frequently Asked Questions

What is the IUPAC name of 4-(diethylamino)butyl 3-oxobutanoate?
The IUPAC name of 4-(diethylamino)butyl 3-oxobutanoate (CID 150051023) is 4-(diethylamino)butyl 3-oxobutanoate.
What is the SMILES notation for 4-(diethylamino)butyl 3-oxobutanoate?
The canonical SMILES for 4-(diethylamino)butyl 3-oxobutanoate is CCN(CC)CCCCOC(=O)CC(C)=O.
What is the InChIKey of 4-(diethylamino)butyl 3-oxobutanoate?
The InChIKey is DLHZHECUWCEZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-4-13(5-2)8-6-7-9-16-12(15)10-11(3)14/h4-10H2,1-3H3.
What are the key properties of 4-(diethylamino)butyl 3-oxobutanoate?
4-(diethylamino)butyl 3-oxobutanoate has a molecular weight of 229.32 g/mol, XLogP of 1.63, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylamino)butyl 3-oxobutanoate is sourced from PubChem (CID 150051023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).