tridecyl 2-(prop-2-enoxycarbonylamino)propanoate

C20H37NO4 — CID 6422697

IUPACtridecyl 2-(prop-2-enoxycarbonylamino)propanoate
SMILESC=CCOC(=O)NC(C)C(=O)OCCCCCCCCCCCCC
InChIInChI=1S/C20H37NO4/c1-4-6-7-8-9-10-11-12-13-14-15-17-24-19(22)18(3)21-20(23)25-16-5-2/h5,18H,2,4,6-17H2,1,3H3,(H,21,23)
InChIKeyISRDLPUYIPKCJR-UHFFFAOYSA-N
MW355.52 g/mol
LogP5.14
Rot. Bonds16

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

tridecyl 2-(prop-2-enoxycarbonylamino)propanoate (PubChem CID 6422697) has the molecular formula C20H37NO4 and a molecular weight of 355.52 g/mol. Its IUPAC name is tridecyl 2-(prop-2-enoxycarbonylamino)propanoate.

Molecular Properties

Compound Nametridecyl 2-(prop-2-enoxycarbonylamino)propanoate
PubChem CID6422697
Molecular FormulaC20H37NO4
Molecular Weight355.52 g/mol
Exact Mass355.27
IUPAC Nametridecyl 2-(prop-2-enoxycarbonylamino)propanoate
SMILESC=CCOC(=O)NC(C)C(=O)OCCCCCCCCCCCCC
InChIInChI=1S/C20H37NO4/c1-4-6-7-8-9-10-11-12-13-14-15-17-24-19(22)18(3)21-20(23)25-16-5-2/h5,18H,2,4,6-17H2,1,3H3,(H,21,23)
InChIKeyISRDLPUYIPKCJR-UHFFFAOYSA-N
XLogP5.14
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.52
LogP ≤ 55.14
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 tridecyl 2-(prop-2-enoxycarbonylamino)propanoate?
The IUPAC name of tridecyl 2-(prop-2-enoxycarbonylamino)propanoate (CID 6422697) is tridecyl 2-(prop-2-enoxycarbonylamino)propanoate.
What is the SMILES notation for tridecyl 2-(prop-2-enoxycarbonylamino)propanoate?
The canonical SMILES for tridecyl 2-(prop-2-enoxycarbonylamino)propanoate is C=CCOC(=O)NC(C)C(=O)OCCCCCCCCCCCCC.
What is the InChIKey of tridecyl 2-(prop-2-enoxycarbonylamino)propanoate?
The InChIKey is ISRDLPUYIPKCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37NO4/c1-4-6-7-8-9-10-11-12-13-14-15-17-24-19(22)18(3)21-20(23)25-16-5-2/h5,18H,2,4,6-17H2,1,3H3,(H,21,23).
What are the key properties of tridecyl 2-(prop-2-enoxycarbonylamino)propanoate?
tridecyl 2-(prop-2-enoxycarbonylamino)propanoate has a molecular weight of 355.52 g/mol, XLogP of 5.14, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tridecyl 2-(prop-2-enoxycarbonylamino)propanoate is sourced from PubChem (CID 6422697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).