decyl 5-oxo-5-(2-phenylpropylamino)pentanoate

C24H39NO3 — CID 91709378

IUPACdecyl 5-oxo-5-(2-phenylpropylamino)pentanoate
SMILESCCCCCCCCCCOC(=O)CCCC(=O)NCC(C)c1ccccc1
InChIInChI=1S/C24H39NO3/c1-3-4-5-6-7-8-9-13-19-28-24(27)18-14-17-23(26)25-20-21(2)22-15-11-10-12-16-22/h10-12,15-16,21H,3-9,13-14,17-20H2,1-2H3,(H,25,26)
InChIKeyCWYANFVJUDVLRC-UHFFFAOYSA-N
MW389.58 g/mol
LogP5.76
Rot. Bonds16

About decyl 5-oxo-5-(2-phenylpropylamino)pentanoate

decyl 5-oxo-5-(2-phenylpropylamino)pentanoate (PubChem CID 91709378) has the molecular formula C24H39NO3 and a molecular weight of 389.58 g/mol. Its IUPAC name is decyl 5-oxo-5-(2-phenylpropylamino)pentanoate.

Molecular Properties

Compound Namedecyl 5-oxo-5-(2-phenylpropylamino)pentanoate
PubChem CID91709378
Molecular FormulaC24H39NO3
Molecular Weight389.58 g/mol
Exact Mass389.29
IUPAC Namedecyl 5-oxo-5-(2-phenylpropylamino)pentanoate
SMILESCCCCCCCCCCOC(=O)CCCC(=O)NCC(C)c1ccccc1
InChIInChI=1S/C24H39NO3/c1-3-4-5-6-7-8-9-13-19-28-24(27)18-14-17-23(26)25-20-21(2)22-15-11-10-12-16-22/h10-12,15-16,21H,3-9,13-14,17-20H2,1-2H3,(H,25,26)
InChIKeyCWYANFVJUDVLRC-UHFFFAOYSA-N
XLogP5.76
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.58
LogP ≤ 55.76
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 decyl 5-oxo-5-(2-phenylpropylamino)pentanoate?
The IUPAC name of decyl 5-oxo-5-(2-phenylpropylamino)pentanoate (CID 91709378) is decyl 5-oxo-5-(2-phenylpropylamino)pentanoate.
What is the SMILES notation for decyl 5-oxo-5-(2-phenylpropylamino)pentanoate?
The canonical SMILES for decyl 5-oxo-5-(2-phenylpropylamino)pentanoate is CCCCCCCCCCOC(=O)CCCC(=O)NCC(C)c1ccccc1.
What is the InChIKey of decyl 5-oxo-5-(2-phenylpropylamino)pentanoate?
The InChIKey is CWYANFVJUDVLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39NO3/c1-3-4-5-6-7-8-9-13-19-28-24(27)18-14-17-23(26)25-20-21(2)22-15-11-10-12-16-22/h10-12,15-16,21H,3-9,13-14,17-20H2,1-2H3,(H,25,26).
What are the key properties of decyl 5-oxo-5-(2-phenylpropylamino)pentanoate?
decyl 5-oxo-5-(2-phenylpropylamino)pentanoate has a molecular weight of 389.58 g/mol, XLogP of 5.76, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 5-oxo-5-(2-phenylpropylamino)pentanoate is sourced from PubChem (CID 91709378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).