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

C25H41NO3 — CID 91707414

IUPACundecyl 5-oxo-5-(2-phenylpropylamino)pentanoate
SMILESCCCCCCCCCCCOC(=O)CCCC(=O)NCC(C)c1ccccc1
InChIInChI=1S/C25H41NO3/c1-3-4-5-6-7-8-9-10-14-20-29-25(28)19-15-18-24(27)26-21-22(2)23-16-12-11-13-17-23/h11-13,16-17,22H,3-10,14-15,18-21H2,1-2H3,(H,26,27)
InChIKeyXWPDRGGRQICRAE-UHFFFAOYSA-N
MW403.61 g/mol
LogP6.15
Rot. Bonds17

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

undecyl 5-oxo-5-(2-phenylpropylamino)pentanoate (PubChem CID 91707414) has the molecular formula C25H41NO3 and a molecular weight of 403.61 g/mol. Its IUPAC name is undecyl 5-oxo-5-(2-phenylpropylamino)pentanoate.

Molecular Properties

Compound Nameundecyl 5-oxo-5-(2-phenylpropylamino)pentanoate
PubChem CID91707414
Molecular FormulaC25H41NO3
Molecular Weight403.61 g/mol
Exact Mass403.31
IUPAC Nameundecyl 5-oxo-5-(2-phenylpropylamino)pentanoate
SMILESCCCCCCCCCCCOC(=O)CCCC(=O)NCC(C)c1ccccc1
InChIInChI=1S/C25H41NO3/c1-3-4-5-6-7-8-9-10-14-20-29-25(28)19-15-18-24(27)26-21-22(2)23-16-12-11-13-17-23/h11-13,16-17,22H,3-10,14-15,18-21H2,1-2H3,(H,26,27)
InChIKeyXWPDRGGRQICRAE-UHFFFAOYSA-N
XLogP6.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.61
LogP ≤ 56.15
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 undecyl 5-oxo-5-(2-phenylpropylamino)pentanoate?
The IUPAC name of undecyl 5-oxo-5-(2-phenylpropylamino)pentanoate (CID 91707414) is undecyl 5-oxo-5-(2-phenylpropylamino)pentanoate.
What is the SMILES notation for undecyl 5-oxo-5-(2-phenylpropylamino)pentanoate?
The canonical SMILES for undecyl 5-oxo-5-(2-phenylpropylamino)pentanoate is CCCCCCCCCCCOC(=O)CCCC(=O)NCC(C)c1ccccc1.
What is the InChIKey of undecyl 5-oxo-5-(2-phenylpropylamino)pentanoate?
The InChIKey is XWPDRGGRQICRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41NO3/c1-3-4-5-6-7-8-9-10-14-20-29-25(28)19-15-18-24(27)26-21-22(2)23-16-12-11-13-17-23/h11-13,16-17,22H,3-10,14-15,18-21H2,1-2H3,(H,26,27).
What are the key properties of undecyl 5-oxo-5-(2-phenylpropylamino)pentanoate?
undecyl 5-oxo-5-(2-phenylpropylamino)pentanoate has a molecular weight of 403.61 g/mol, XLogP of 6.15, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl 5-oxo-5-(2-phenylpropylamino)pentanoate is sourced from PubChem (CID 91707414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).