pentadecyl 3-(prop-2-enoxycarbonylamino)propanoate

C22H41NO4 — CID 91691274

IUPACpentadecyl 3-(prop-2-enoxycarbonylamino)propanoate
SMILESC=CCOC(=O)NCCC(=O)OCCCCCCCCCCCCCCC
InChIInChI=1S/C22H41NO4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-20-26-21(24)17-18-23-22(25)27-19-4-2/h4H,2-3,5-20H2,1H3,(H,23,25)
InChIKeyORTILSPGRBKJIG-UHFFFAOYSA-N
MW383.57 g/mol
LogP5.92
Rot. Bonds19

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

pentadecyl 3-(prop-2-enoxycarbonylamino)propanoate (PubChem CID 91691274) has the molecular formula C22H41NO4 and a molecular weight of 383.57 g/mol. Its IUPAC name is pentadecyl 3-(prop-2-enoxycarbonylamino)propanoate.

Molecular Properties

Compound Namepentadecyl 3-(prop-2-enoxycarbonylamino)propanoate
PubChem CID91691274
Molecular FormulaC22H41NO4
Molecular Weight383.57 g/mol
Exact Mass383.30
IUPAC Namepentadecyl 3-(prop-2-enoxycarbonylamino)propanoate
SMILESC=CCOC(=O)NCCC(=O)OCCCCCCCCCCCCCCC
InChIInChI=1S/C22H41NO4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-20-26-21(24)17-18-23-22(25)27-19-4-2/h4H,2-3,5-20H2,1H3,(H,23,25)
InChIKeyORTILSPGRBKJIG-UHFFFAOYSA-N
XLogP5.92
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.57
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pentadecyl 3-(prop-2-enoxycarbonylamino)propanoate?
The IUPAC name of pentadecyl 3-(prop-2-enoxycarbonylamino)propanoate (CID 91691274) is pentadecyl 3-(prop-2-enoxycarbonylamino)propanoate.
What is the SMILES notation for pentadecyl 3-(prop-2-enoxycarbonylamino)propanoate?
The canonical SMILES for pentadecyl 3-(prop-2-enoxycarbonylamino)propanoate is C=CCOC(=O)NCCC(=O)OCCCCCCCCCCCCCCC.
What is the InChIKey of pentadecyl 3-(prop-2-enoxycarbonylamino)propanoate?
The InChIKey is ORTILSPGRBKJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41NO4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-20-26-21(24)17-18-23-22(25)27-19-4-2/h4H,2-3,5-20H2,1H3,(H,23,25).
What are the key properties of pentadecyl 3-(prop-2-enoxycarbonylamino)propanoate?
pentadecyl 3-(prop-2-enoxycarbonylamino)propanoate has a molecular weight of 383.57 g/mol, XLogP of 5.92, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecyl 3-(prop-2-enoxycarbonylamino)propanoate is sourced from PubChem (CID 91691274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).