[(2E)-2-ethenylpenta-2,4-dienyl] 3-hydroxypyrrolidine-1-carboxylate

C12H17NO3 — CID 178029392

IUPAC[(2E)-2-ethenylpenta-2,4-dienyl] 3-hydroxypyrrolidine-1-carboxylate
SMILESC=C/C=C(\C=C)COC(=O)N1CCC(O)C1
InChIInChI=1S/C12H17NO3/c1-3-5-10(4-2)9-16-12(15)13-7-6-11(14)8-13/h3-5,11,14H,1-2,6-9H2/b10-5+
InChIKeyUTDUOPSYTNEPQK-BJMVGYQFSA-N
MW223.27 g/mol
LogP1.49
Rot. Bonds4

About [(2E)-2-ethenylpenta-2,4-dienyl] 3-hydroxypyrrolidine-1-carboxylate

[(2E)-2-ethenylpenta-2,4-dienyl] 3-hydroxypyrrolidine-1-carboxylate (PubChem CID 178029392) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is [(2E)-2-ethenylpenta-2,4-dienyl] 3-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[(2E)-2-ethenylpenta-2,4-dienyl] 3-hydroxypyrrolidine-1-carboxylate
PubChem CID178029392
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name[(2E)-2-ethenylpenta-2,4-dienyl] 3-hydroxypyrrolidine-1-carboxylate
SMILESC=C/C=C(\C=C)COC(=O)N1CCC(O)C1
InChIInChI=1S/C12H17NO3/c1-3-5-10(4-2)9-16-12(15)13-7-6-11(14)8-13/h3-5,11,14H,1-2,6-9H2/b10-5+
InChIKeyUTDUOPSYTNEPQK-BJMVGYQFSA-N
XLogP1.49
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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] 3-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of [(2E)-2-ethenylpenta-2,4-dienyl] 3-hydroxypyrrolidine-1-carboxylate (CID 178029392) is [(2E)-2-ethenylpenta-2,4-dienyl] 3-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for [(2E)-2-ethenylpenta-2,4-dienyl] 3-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for [(2E)-2-ethenylpenta-2,4-dienyl] 3-hydroxypyrrolidine-1-carboxylate is C=C/C=C(\C=C)COC(=O)N1CCC(O)C1.
What is the InChIKey of [(2E)-2-ethenylpenta-2,4-dienyl] 3-hydroxypyrrolidine-1-carboxylate?
The InChIKey is UTDUOPSYTNEPQK-BJMVGYQFSA-N. The full InChI is InChI=1S/C12H17NO3/c1-3-5-10(4-2)9-16-12(15)13-7-6-11(14)8-13/h3-5,11,14H,1-2,6-9H2/b10-5+.
What are the key properties of [(2E)-2-ethenylpenta-2,4-dienyl] 3-hydroxypyrrolidine-1-carboxylate?
[(2E)-2-ethenylpenta-2,4-dienyl] 3-hydroxypyrrolidine-1-carboxylate has a molecular weight of 223.27 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-ethenylpenta-2,4-dienyl] 3-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 178029392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).