tridecyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate

C23H39NO4 — CID 91692368

IUPACtridecyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate
SMILESC=CCC(NC(=O)OCC#CC)C(=O)OCCCCCCCCCCCCC
InChIInChI=1S/C23H39NO4/c1-4-7-9-10-11-12-13-14-15-16-17-20-27-22(25)21(18-6-3)24-23(26)28-19-8-5-2/h6,21H,3-4,7,9-20H2,1-2H3,(H,24,26)
InChIKeyOZPLFYQWPSWRPC-UHFFFAOYSA-N
MW393.57 g/mol
LogP5.53
Rot. Bonds17

About tridecyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate

tridecyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate (PubChem CID 91692368) has the molecular formula C23H39NO4 and a molecular weight of 393.57 g/mol. Its IUPAC name is tridecyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate.

Molecular Properties

Compound Nametridecyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate
PubChem CID91692368
Molecular FormulaC23H39NO4
Molecular Weight393.57 g/mol
Exact Mass393.29
IUPAC Nametridecyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate
SMILESC=CCC(NC(=O)OCC#CC)C(=O)OCCCCCCCCCCCCC
InChIInChI=1S/C23H39NO4/c1-4-7-9-10-11-12-13-14-15-16-17-20-27-22(25)21(18-6-3)24-23(26)28-19-8-5-2/h6,21H,3-4,7,9-20H2,1-2H3,(H,24,26)
InChIKeyOZPLFYQWPSWRPC-UHFFFAOYSA-N
XLogP5.53
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.57
LogP ≤ 55.53
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tridecyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate?
The IUPAC name of tridecyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate (CID 91692368) is tridecyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate.
What is the SMILES notation for tridecyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate?
The canonical SMILES for tridecyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate is C=CCC(NC(=O)OCC#CC)C(=O)OCCCCCCCCCCCCC.
What is the InChIKey of tridecyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate?
The InChIKey is OZPLFYQWPSWRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39NO4/c1-4-7-9-10-11-12-13-14-15-16-17-20-27-22(25)21(18-6-3)24-23(26)28-19-8-5-2/h6,21H,3-4,7,9-20H2,1-2H3,(H,24,26).
What are the key properties of tridecyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate?
tridecyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate has a molecular weight of 393.57 g/mol, XLogP of 5.53, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tridecyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate is sourced from PubChem (CID 91692368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).