[(2E)-2-ethenylpenta-2,4-dienyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate

C16H23NO4 — CID 155693408

IUPAC[(2E)-2-ethenylpenta-2,4-dienyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate
SMILESC=C/C=C(\C=C)COC(=O)C(C=C)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO4/c1-7-10-12(8-2)11-20-14(18)13(9-3)17-15(19)21-16(4,5)6/h7-10,13H,1-3,11H2,4-6H3,(H,17,19)/b12-10+
InChIKeyCOEBKJQNHOPGKK-ZRDIBKRKSA-N
MW293.36 g/mol
LogP2.91
Rot. Bonds7

About [(2E)-2-ethenylpenta-2,4-dienyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate

[(2E)-2-ethenylpenta-2,4-dienyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate (PubChem CID 155693408) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is [(2E)-2-ethenylpenta-2,4-dienyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate.

Molecular Properties

Compound Name[(2E)-2-ethenylpenta-2,4-dienyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate
PubChem CID155693408
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name[(2E)-2-ethenylpenta-2,4-dienyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate
SMILESC=C/C=C(\C=C)COC(=O)C(C=C)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO4/c1-7-10-12(8-2)11-20-14(18)13(9-3)17-15(19)21-16(4,5)6/h7-10,13H,1-3,11H2,4-6H3,(H,17,19)/b12-10+
InChIKeyCOEBKJQNHOPGKK-ZRDIBKRKSA-N
XLogP2.91
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2E)-2-ethenylpenta-2,4-dienyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate?
The IUPAC name of [(2E)-2-ethenylpenta-2,4-dienyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate (CID 155693408) is [(2E)-2-ethenylpenta-2,4-dienyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate.
What is the SMILES notation for [(2E)-2-ethenylpenta-2,4-dienyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate?
The canonical SMILES for [(2E)-2-ethenylpenta-2,4-dienyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate is C=C/C=C(\C=C)COC(=O)C(C=C)NC(=O)OC(C)(C)C.
What is the InChIKey of [(2E)-2-ethenylpenta-2,4-dienyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate?
The InChIKey is COEBKJQNHOPGKK-ZRDIBKRKSA-N. The full InChI is InChI=1S/C16H23NO4/c1-7-10-12(8-2)11-20-14(18)13(9-3)17-15(19)21-16(4,5)6/h7-10,13H,1-3,11H2,4-6H3,(H,17,19)/b12-10+.
What are the key properties of [(2E)-2-ethenylpenta-2,4-dienyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate?
[(2E)-2-ethenylpenta-2,4-dienyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate has a molecular weight of 293.36 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-ethenylpenta-2,4-dienyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate is sourced from PubChem (CID 155693408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).