pentadecyl 3-(prop-2-enoylamino)propanoate

C21H39NO3 — CID 91712852

IUPACpentadecyl 3-(prop-2-enoylamino)propanoate
SMILESC=CC(=O)NCCC(=O)OCCCCCCCCCCCCCCC
InChIInChI=1S/C21H39NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-19-25-21(24)17-18-22-20(23)4-2/h4H,2-3,5-19H2,1H3,(H,22,23)
InChIKeyHBJUVECDQNKNDL-UHFFFAOYSA-N
MW353.55 g/mol
LogP5.31
Rot. Bonds18

About pentadecyl 3-(prop-2-enoylamino)propanoate

pentadecyl 3-(prop-2-enoylamino)propanoate (PubChem CID 91712852) has the molecular formula C21H39NO3 and a molecular weight of 353.55 g/mol. Its IUPAC name is pentadecyl 3-(prop-2-enoylamino)propanoate.

Molecular Properties

Compound Namepentadecyl 3-(prop-2-enoylamino)propanoate
PubChem CID91712852
Molecular FormulaC21H39NO3
Molecular Weight353.55 g/mol
Exact Mass353.29
IUPAC Namepentadecyl 3-(prop-2-enoylamino)propanoate
SMILESC=CC(=O)NCCC(=O)OCCCCCCCCCCCCCCC
InChIInChI=1S/C21H39NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-19-25-21(24)17-18-22-20(23)4-2/h4H,2-3,5-19H2,1H3,(H,22,23)
InChIKeyHBJUVECDQNKNDL-UHFFFAOYSA-N
XLogP5.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.55
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pentadecyl 3-(prop-2-enoylamino)propanoate?
The IUPAC name of pentadecyl 3-(prop-2-enoylamino)propanoate (CID 91712852) is pentadecyl 3-(prop-2-enoylamino)propanoate.
What is the SMILES notation for pentadecyl 3-(prop-2-enoylamino)propanoate?
The canonical SMILES for pentadecyl 3-(prop-2-enoylamino)propanoate is C=CC(=O)NCCC(=O)OCCCCCCCCCCCCCCC.
What is the InChIKey of pentadecyl 3-(prop-2-enoylamino)propanoate?
The InChIKey is HBJUVECDQNKNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-19-25-21(24)17-18-22-20(23)4-2/h4H,2-3,5-19H2,1H3,(H,22,23).
What are the key properties of pentadecyl 3-(prop-2-enoylamino)propanoate?
pentadecyl 3-(prop-2-enoylamino)propanoate has a molecular weight of 353.55 g/mol, XLogP of 5.31, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecyl 3-(prop-2-enoylamino)propanoate is sourced from PubChem (CID 91712852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).