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

C31H53NO3 — CID 91707417

IUPACheptadecyl 5-oxo-5-(2-phenylpropylamino)pentanoate
SMILESCCCCCCCCCCCCCCCCCOC(=O)CCCC(=O)NCC(C)c1ccccc1
InChIInChI=1S/C31H53NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-26-35-31(34)25-21-24-30(33)32-27-28(2)29-22-18-17-19-23-29/h17-19,22-23,28H,3-16,20-21,24-27H2,1-2H3,(H,32,33)
InChIKeyRKAWJHDJJIWJAC-UHFFFAOYSA-N
MW487.77 g/mol
LogP8.49
Rot. Bonds23

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

heptadecyl 5-oxo-5-(2-phenylpropylamino)pentanoate (PubChem CID 91707417) has the molecular formula C31H53NO3 and a molecular weight of 487.77 g/mol. Its IUPAC name is heptadecyl 5-oxo-5-(2-phenylpropylamino)pentanoate.

Molecular Properties

Compound Nameheptadecyl 5-oxo-5-(2-phenylpropylamino)pentanoate
PubChem CID91707417
Molecular FormulaC31H53NO3
Molecular Weight487.77 g/mol
Exact Mass487.40
IUPAC Nameheptadecyl 5-oxo-5-(2-phenylpropylamino)pentanoate
SMILESCCCCCCCCCCCCCCCCCOC(=O)CCCC(=O)NCC(C)c1ccccc1
InChIInChI=1S/C31H53NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-26-35-31(34)25-21-24-30(33)32-27-28(2)29-22-18-17-19-23-29/h17-19,22-23,28H,3-16,20-21,24-27H2,1-2H3,(H,32,33)
InChIKeyRKAWJHDJJIWJAC-UHFFFAOYSA-N
XLogP8.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.77
LogP ≤ 58.49
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 heptadecyl 5-oxo-5-(2-phenylpropylamino)pentanoate?
The IUPAC name of heptadecyl 5-oxo-5-(2-phenylpropylamino)pentanoate (CID 91707417) is heptadecyl 5-oxo-5-(2-phenylpropylamino)pentanoate.
What is the SMILES notation for heptadecyl 5-oxo-5-(2-phenylpropylamino)pentanoate?
The canonical SMILES for heptadecyl 5-oxo-5-(2-phenylpropylamino)pentanoate is CCCCCCCCCCCCCCCCCOC(=O)CCCC(=O)NCC(C)c1ccccc1.
What is the InChIKey of heptadecyl 5-oxo-5-(2-phenylpropylamino)pentanoate?
The InChIKey is RKAWJHDJJIWJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H53NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-26-35-31(34)25-21-24-30(33)32-27-28(2)29-22-18-17-19-23-29/h17-19,22-23,28H,3-16,20-21,24-27H2,1-2H3,(H,32,33).
What are the key properties of heptadecyl 5-oxo-5-(2-phenylpropylamino)pentanoate?
heptadecyl 5-oxo-5-(2-phenylpropylamino)pentanoate has a molecular weight of 487.77 g/mol, XLogP of 8.49, 23 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecyl 5-oxo-5-(2-phenylpropylamino)pentanoate is sourced from PubChem (CID 91707417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).