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

C26H43NO3 — CID 91707415

IUPACdodecyl 5-oxo-5-(2-phenylpropylamino)pentanoate
SMILESCCCCCCCCCCCCOC(=O)CCCC(=O)NCC(C)c1ccccc1
InChIInChI=1S/C26H43NO3/c1-3-4-5-6-7-8-9-10-11-15-21-30-26(29)20-16-19-25(28)27-22-23(2)24-17-13-12-14-18-24/h12-14,17-18,23H,3-11,15-16,19-22H2,1-2H3,(H,27,28)
InChIKeyOODZBKQOTSBHAV-UHFFFAOYSA-N
MW417.63 g/mol
LogP6.54
Rot. Bonds18

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

dodecyl 5-oxo-5-(2-phenylpropylamino)pentanoate (PubChem CID 91707415) has the molecular formula C26H43NO3 and a molecular weight of 417.63 g/mol. Its IUPAC name is dodecyl 5-oxo-5-(2-phenylpropylamino)pentanoate.

Molecular Properties

Compound Namedodecyl 5-oxo-5-(2-phenylpropylamino)pentanoate
PubChem CID91707415
Molecular FormulaC26H43NO3
Molecular Weight417.63 g/mol
Exact Mass417.32
IUPAC Namedodecyl 5-oxo-5-(2-phenylpropylamino)pentanoate
SMILESCCCCCCCCCCCCOC(=O)CCCC(=O)NCC(C)c1ccccc1
InChIInChI=1S/C26H43NO3/c1-3-4-5-6-7-8-9-10-11-15-21-30-26(29)20-16-19-25(28)27-22-23(2)24-17-13-12-14-18-24/h12-14,17-18,23H,3-11,15-16,19-22H2,1-2H3,(H,27,28)
InChIKeyOODZBKQOTSBHAV-UHFFFAOYSA-N
XLogP6.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.63
LogP ≤ 56.54
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 dodecyl 5-oxo-5-(2-phenylpropylamino)pentanoate?
The IUPAC name of dodecyl 5-oxo-5-(2-phenylpropylamino)pentanoate (CID 91707415) is dodecyl 5-oxo-5-(2-phenylpropylamino)pentanoate.
What is the SMILES notation for dodecyl 5-oxo-5-(2-phenylpropylamino)pentanoate?
The canonical SMILES for dodecyl 5-oxo-5-(2-phenylpropylamino)pentanoate is CCCCCCCCCCCCOC(=O)CCCC(=O)NCC(C)c1ccccc1.
What is the InChIKey of dodecyl 5-oxo-5-(2-phenylpropylamino)pentanoate?
The InChIKey is OODZBKQOTSBHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43NO3/c1-3-4-5-6-7-8-9-10-11-15-21-30-26(29)20-16-19-25(28)27-22-23(2)24-17-13-12-14-18-24/h12-14,17-18,23H,3-11,15-16,19-22H2,1-2H3,(H,27,28).
What are the key properties of dodecyl 5-oxo-5-(2-phenylpropylamino)pentanoate?
dodecyl 5-oxo-5-(2-phenylpropylamino)pentanoate has a molecular weight of 417.63 g/mol, XLogP of 6.54, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 5-oxo-5-(2-phenylpropylamino)pentanoate is sourced from PubChem (CID 91707415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).