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

C14H17NO4 — CID 91692369

IUPACbut-2-ynyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate
SMILESC=CCC(NC(=O)OCC#CC)C(=O)OCC#CC
InChIInChI=1S/C14H17NO4/c1-4-7-10-18-13(16)12(9-6-3)15-14(17)19-11-8-5-2/h6,12H,3,9-11H2,1-2H3,(H,15,17)
InChIKeyTYKGGJIMFGHDCW-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.25
Rot. Bonds6

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

but-2-ynyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate (PubChem CID 91692369) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is but-2-ynyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate.

Molecular Properties

Compound Namebut-2-ynyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate
PubChem CID91692369
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Namebut-2-ynyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate
SMILESC=CCC(NC(=O)OCC#CC)C(=O)OCC#CC
InChIInChI=1S/C14H17NO4/c1-4-7-10-18-13(16)12(9-6-3)15-14(17)19-11-8-5-2/h6,12H,3,9-11H2,1-2H3,(H,15,17)
InChIKeyTYKGGJIMFGHDCW-UHFFFAOYSA-N
XLogP1.25
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 but-2-ynyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate?
The IUPAC name of but-2-ynyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate (CID 91692369) is but-2-ynyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate.
What is the SMILES notation for but-2-ynyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate?
The canonical SMILES for but-2-ynyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate is C=CCC(NC(=O)OCC#CC)C(=O)OCC#CC.
What is the InChIKey of but-2-ynyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate?
The InChIKey is TYKGGJIMFGHDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-4-7-10-18-13(16)12(9-6-3)15-14(17)19-11-8-5-2/h6,12H,3,9-11H2,1-2H3,(H,15,17).
What are the key properties of but-2-ynyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate?
but-2-ynyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate has a molecular weight of 263.29 g/mol, XLogP of 1.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-ynyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate is sourced from PubChem (CID 91692369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).