4-[(2E,4E,7E)-3-bromodeca-2,4,7-trien-4-yl]oxy-1-cyclopropylpiperidine

C18H28BrNO — CID 134449707

IUPAC4-[(2E,4E,7E)-3-bromodeca-2,4,7-trien-4-yl]oxy-1-cyclopropylpiperidine
SMILESC/C=C(Br)\C(=C/C/C=C/CC)OC1CCN(C2CC2)CC1
InChIInChI=1S/C18H28BrNO/c1-3-5-6-7-8-18(17(19)4-2)21-16-11-13-20(14-12-16)15-9-10-15/h4-6,8,15-16H,3,7,9-14H2,1-2H3/b6-5+,17-4+,18-8+
InChIKeyACUSQAFUHVXMRD-HAQQXUQTSA-N
MW354.33 g/mol
LogP5.17
Rot. Bonds7

About 4-[(2E,4E,7E)-3-bromodeca-2,4,7-trien-4-yl]oxy-1-cyclopropylpiperidine

4-[(2E,4E,7E)-3-bromodeca-2,4,7-trien-4-yl]oxy-1-cyclopropylpiperidine (PubChem CID 134449707) has the molecular formula C18H28BrNO and a molecular weight of 354.33 g/mol. Its IUPAC name is 4-[(2E,4E,7E)-3-bromodeca-2,4,7-trien-4-yl]oxy-1-cyclopropylpiperidine.

Molecular Properties

Compound Name4-[(2E,4E,7E)-3-bromodeca-2,4,7-trien-4-yl]oxy-1-cyclopropylpiperidine
PubChem CID134449707
Molecular FormulaC18H28BrNO
Molecular Weight354.33 g/mol
Exact Mass353.14
IUPAC Name4-[(2E,4E,7E)-3-bromodeca-2,4,7-trien-4-yl]oxy-1-cyclopropylpiperidine
SMILESC/C=C(Br)\C(=C/C/C=C/CC)OC1CCN(C2CC2)CC1
InChIInChI=1S/C18H28BrNO/c1-3-5-6-7-8-18(17(19)4-2)21-16-11-13-20(14-12-16)15-9-10-15/h4-6,8,15-16H,3,7,9-14H2,1-2H3/b6-5+,17-4+,18-8+
InChIKeyACUSQAFUHVXMRD-HAQQXUQTSA-N
XLogP5.17
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.33
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 4-[(2E,4E,7E)-3-bromodeca-2,4,7-trien-4-yl]oxy-1-cyclopropylpiperidine?
The IUPAC name of 4-[(2E,4E,7E)-3-bromodeca-2,4,7-trien-4-yl]oxy-1-cyclopropylpiperidine (CID 134449707) is 4-[(2E,4E,7E)-3-bromodeca-2,4,7-trien-4-yl]oxy-1-cyclopropylpiperidine.
What is the SMILES notation for 4-[(2E,4E,7E)-3-bromodeca-2,4,7-trien-4-yl]oxy-1-cyclopropylpiperidine?
The canonical SMILES for 4-[(2E,4E,7E)-3-bromodeca-2,4,7-trien-4-yl]oxy-1-cyclopropylpiperidine is C/C=C(Br)\C(=C/C/C=C/CC)OC1CCN(C2CC2)CC1.
What is the InChIKey of 4-[(2E,4E,7E)-3-bromodeca-2,4,7-trien-4-yl]oxy-1-cyclopropylpiperidine?
The InChIKey is ACUSQAFUHVXMRD-HAQQXUQTSA-N. The full InChI is InChI=1S/C18H28BrNO/c1-3-5-6-7-8-18(17(19)4-2)21-16-11-13-20(14-12-16)15-9-10-15/h4-6,8,15-16H,3,7,9-14H2,1-2H3/b6-5+,17-4+,18-8+.
What are the key properties of 4-[(2E,4E,7E)-3-bromodeca-2,4,7-trien-4-yl]oxy-1-cyclopropylpiperidine?
4-[(2E,4E,7E)-3-bromodeca-2,4,7-trien-4-yl]oxy-1-cyclopropylpiperidine has a molecular weight of 354.33 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E,4E,7E)-3-bromodeca-2,4,7-trien-4-yl]oxy-1-cyclopropylpiperidine is sourced from PubChem (CID 134449707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).