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

C22H37NO4 — CID 91692367

IUPACdodecyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate
SMILESC=CCC(NC(=O)OCC#CC)C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C22H37NO4/c1-4-7-9-10-11-12-13-14-15-16-19-26-21(24)20(17-6-3)23-22(25)27-18-8-5-2/h6,20H,3-4,7,9-19H2,1-2H3,(H,23,25)
InChIKeyYPFZFDOQSDXBJQ-UHFFFAOYSA-N
MW379.54 g/mol
LogP5.14
Rot. Bonds16

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

dodecyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate (PubChem CID 91692367) has the molecular formula C22H37NO4 and a molecular weight of 379.54 g/mol. Its IUPAC name is dodecyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate.

Molecular Properties

Compound Namedodecyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate
PubChem CID91692367
Molecular FormulaC22H37NO4
Molecular Weight379.54 g/mol
Exact Mass379.27
IUPAC Namedodecyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate
SMILESC=CCC(NC(=O)OCC#CC)C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C22H37NO4/c1-4-7-9-10-11-12-13-14-15-16-19-26-21(24)20(17-6-3)23-22(25)27-18-8-5-2/h6,20H,3-4,7,9-19H2,1-2H3,(H,23,25)
InChIKeyYPFZFDOQSDXBJQ-UHFFFAOYSA-N
XLogP5.14
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.54
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dodecyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate?
The IUPAC name of dodecyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate (CID 91692367) is dodecyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate.
What is the SMILES notation for dodecyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate?
The canonical SMILES for dodecyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate is C=CCC(NC(=O)OCC#CC)C(=O)OCCCCCCCCCCCC.
What is the InChIKey of dodecyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate?
The InChIKey is YPFZFDOQSDXBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO4/c1-4-7-9-10-11-12-13-14-15-16-19-26-21(24)20(17-6-3)23-22(25)27-18-8-5-2/h6,20H,3-4,7,9-19H2,1-2H3,(H,23,25).
What are the key properties of dodecyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate?
dodecyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate has a molecular weight of 379.54 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 dodecyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate is sourced from PubChem (CID 91692367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).