octadecyl 3-(prop-2-enoxycarbonylamino)propanoate

C25H47NO4 — CID 91709758

IUPACoctadecyl 3-(prop-2-enoxycarbonylamino)propanoate
SMILESC=CCOC(=O)NCCC(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C25H47NO4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-29-24(27)20-21-26-25(28)30-22-4-2/h4H,2-3,5-23H2,1H3,(H,26,28)
InChIKeyPXHVZZZMAGXGDJ-UHFFFAOYSA-N
MW425.65 g/mol
LogP7.09
Rot. Bonds22

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

octadecyl 3-(prop-2-enoxycarbonylamino)propanoate (PubChem CID 91709758) has the molecular formula C25H47NO4 and a molecular weight of 425.65 g/mol. Its IUPAC name is octadecyl 3-(prop-2-enoxycarbonylamino)propanoate.

Molecular Properties

Compound Nameoctadecyl 3-(prop-2-enoxycarbonylamino)propanoate
PubChem CID91709758
Molecular FormulaC25H47NO4
Molecular Weight425.65 g/mol
Exact Mass425.35
IUPAC Nameoctadecyl 3-(prop-2-enoxycarbonylamino)propanoate
SMILESC=CCOC(=O)NCCC(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C25H47NO4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-29-24(27)20-21-26-25(28)30-22-4-2/h4H,2-3,5-23H2,1H3,(H,26,28)
InChIKeyPXHVZZZMAGXGDJ-UHFFFAOYSA-N
XLogP7.09
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.65
LogP ≤ 57.09
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 octadecyl 3-(prop-2-enoxycarbonylamino)propanoate?
The IUPAC name of octadecyl 3-(prop-2-enoxycarbonylamino)propanoate (CID 91709758) is octadecyl 3-(prop-2-enoxycarbonylamino)propanoate.
What is the SMILES notation for octadecyl 3-(prop-2-enoxycarbonylamino)propanoate?
The canonical SMILES for octadecyl 3-(prop-2-enoxycarbonylamino)propanoate is C=CCOC(=O)NCCC(=O)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of octadecyl 3-(prop-2-enoxycarbonylamino)propanoate?
The InChIKey is PXHVZZZMAGXGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47NO4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-29-24(27)20-21-26-25(28)30-22-4-2/h4H,2-3,5-23H2,1H3,(H,26,28).
What are the key properties of octadecyl 3-(prop-2-enoxycarbonylamino)propanoate?
octadecyl 3-(prop-2-enoxycarbonylamino)propanoate has a molecular weight of 425.65 g/mol, XLogP of 7.09, 22 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 3-(prop-2-enoxycarbonylamino)propanoate is sourced from PubChem (CID 91709758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).