ethyl 4-(hexadecylamino)-4-oxobutanoate

C22H43NO3 — CID 3324854

IUPACethyl 4-(hexadecylamino)-4-oxobutanoate
SMILESCCCCCCCCCCCCCCCCNC(=O)CCC(=O)OCC
InChIInChI=1S/C22H43NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21(24)18-19-22(25)26-4-2/h3-20H2,1-2H3,(H,23,24)
InChIKeyDJTBASDSWWDUJY-UHFFFAOYSA-N
MW369.59 g/mol
LogP5.93
Rot. Bonds19

About ethyl 4-(hexadecylamino)-4-oxobutanoate

ethyl 4-(hexadecylamino)-4-oxobutanoate (PubChem CID 3324854) has the molecular formula C22H43NO3 and a molecular weight of 369.59 g/mol. Its IUPAC name is ethyl 4-(hexadecylamino)-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(hexadecylamino)-4-oxobutanoate
PubChem CID3324854
Molecular FormulaC22H43NO3
Molecular Weight369.59 g/mol
Exact Mass369.32
IUPAC Nameethyl 4-(hexadecylamino)-4-oxobutanoate
SMILESCCCCCCCCCCCCCCCCNC(=O)CCC(=O)OCC
InChIInChI=1S/C22H43NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21(24)18-19-22(25)26-4-2/h3-20H2,1-2H3,(H,23,24)
InChIKeyDJTBASDSWWDUJY-UHFFFAOYSA-N
XLogP5.93
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.59
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(hexadecylamino)-4-oxobutanoate?
The IUPAC name of ethyl 4-(hexadecylamino)-4-oxobutanoate (CID 3324854) is ethyl 4-(hexadecylamino)-4-oxobutanoate.
What is the SMILES notation for ethyl 4-(hexadecylamino)-4-oxobutanoate?
The canonical SMILES for ethyl 4-(hexadecylamino)-4-oxobutanoate is CCCCCCCCCCCCCCCCNC(=O)CCC(=O)OCC.
What is the InChIKey of ethyl 4-(hexadecylamino)-4-oxobutanoate?
The InChIKey is DJTBASDSWWDUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21(24)18-19-22(25)26-4-2/h3-20H2,1-2H3,(H,23,24).
What are the key properties of ethyl 4-(hexadecylamino)-4-oxobutanoate?
ethyl 4-(hexadecylamino)-4-oxobutanoate has a molecular weight of 369.59 g/mol, XLogP of 5.93, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(hexadecylamino)-4-oxobutanoate is sourced from PubChem (CID 3324854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).