1-butyl-3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypyrrolidine

C15H25NO — CID 143307518

IUPAC1-butyl-3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypyrrolidine
SMILESC=C(C)/C=C\C(=C)OC1CCN(CCCC)C1
InChIInChI=1S/C15H25NO/c1-5-6-10-16-11-9-15(12-16)17-14(4)8-7-13(2)3/h7-8,15H,2,4-6,9-12H2,1,3H3/b8-7-
InChIKeyQFGMTMXGIZRVCY-FPLPWBNLSA-N
MW235.37 g/mol
LogP3.52
Rot. Bonds7

About 1-butyl-3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypyrrolidine

1-butyl-3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypyrrolidine (PubChem CID 143307518) has the molecular formula C15H25NO and a molecular weight of 235.37 g/mol. Its IUPAC name is 1-butyl-3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypyrrolidine.

Molecular Properties

Compound Name1-butyl-3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypyrrolidine
PubChem CID143307518
Molecular FormulaC15H25NO
Molecular Weight235.37 g/mol
Exact Mass235.19
IUPAC Name1-butyl-3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypyrrolidine
SMILESC=C(C)/C=C\C(=C)OC1CCN(CCCC)C1
InChIInChI=1S/C15H25NO/c1-5-6-10-16-11-9-15(12-16)17-14(4)8-7-13(2)3/h7-8,15H,2,4-6,9-12H2,1,3H3/b8-7-
InChIKeyQFGMTMXGIZRVCY-FPLPWBNLSA-N
XLogP3.52
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypyrrolidine?
The IUPAC name of 1-butyl-3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypyrrolidine (CID 143307518) is 1-butyl-3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypyrrolidine.
What is the SMILES notation for 1-butyl-3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypyrrolidine?
The canonical SMILES for 1-butyl-3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypyrrolidine is C=C(C)/C=C\C(=C)OC1CCN(CCCC)C1.
What is the InChIKey of 1-butyl-3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypyrrolidine?
The InChIKey is QFGMTMXGIZRVCY-FPLPWBNLSA-N. The full InChI is InChI=1S/C15H25NO/c1-5-6-10-16-11-9-15(12-16)17-14(4)8-7-13(2)3/h7-8,15H,2,4-6,9-12H2,1,3H3/b8-7-.
What are the key properties of 1-butyl-3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypyrrolidine?
1-butyl-3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypyrrolidine has a molecular weight of 235.37 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypyrrolidine is sourced from PubChem (CID 143307518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).