pentadecyl 2-(prop-2-enoxycarbonylamino)propanoate

C22H41NO4 — CID 6422698

IUPACpentadecyl 2-(prop-2-enoxycarbonylamino)propanoate
SMILESC=CCOC(=O)NC(C)C(=O)OCCCCCCCCCCCCCCC
InChIInChI=1S/C22H41NO4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-19-26-21(24)20(3)23-22(25)27-18-5-2/h5,20H,2,4,6-19H2,1,3H3,(H,23,25)
InChIKeyIJVRWUDUIAVXSM-UHFFFAOYSA-N
MW383.57 g/mol
LogP5.92
Rot. Bonds18

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

pentadecyl 2-(prop-2-enoxycarbonylamino)propanoate (PubChem CID 6422698) has the molecular formula C22H41NO4 and a molecular weight of 383.57 g/mol. Its IUPAC name is pentadecyl 2-(prop-2-enoxycarbonylamino)propanoate.

Molecular Properties

Compound Namepentadecyl 2-(prop-2-enoxycarbonylamino)propanoate
PubChem CID6422698
Molecular FormulaC22H41NO4
Molecular Weight383.57 g/mol
Exact Mass383.30
IUPAC Namepentadecyl 2-(prop-2-enoxycarbonylamino)propanoate
SMILESC=CCOC(=O)NC(C)C(=O)OCCCCCCCCCCCCCCC
InChIInChI=1S/C22H41NO4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-19-26-21(24)20(3)23-22(25)27-18-5-2/h5,20H,2,4,6-19H2,1,3H3,(H,23,25)
InChIKeyIJVRWUDUIAVXSM-UHFFFAOYSA-N
XLogP5.92
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
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 2-(prop-2-enoxycarbonylamino)propanoate?
The IUPAC name of pentadecyl 2-(prop-2-enoxycarbonylamino)propanoate (CID 6422698) is pentadecyl 2-(prop-2-enoxycarbonylamino)propanoate.
What is the SMILES notation for pentadecyl 2-(prop-2-enoxycarbonylamino)propanoate?
The canonical SMILES for pentadecyl 2-(prop-2-enoxycarbonylamino)propanoate is C=CCOC(=O)NC(C)C(=O)OCCCCCCCCCCCCCCC.
What is the InChIKey of pentadecyl 2-(prop-2-enoxycarbonylamino)propanoate?
The InChIKey is IJVRWUDUIAVXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41NO4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-19-26-21(24)20(3)23-22(25)27-18-5-2/h5,20H,2,4,6-19H2,1,3H3,(H,23,25).
What are the key properties of pentadecyl 2-(prop-2-enoxycarbonylamino)propanoate?
pentadecyl 2-(prop-2-enoxycarbonylamino)propanoate has a molecular weight of 383.57 g/mol, XLogP of 5.92, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecyl 2-(prop-2-enoxycarbonylamino)propanoate is sourced from PubChem (CID 6422698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).