3-[(3E)-hexa-1,3,5-trien-3-yl]-1-(2-propylpentyl)piperidine

C19H33N — CID 143571300

IUPAC3-[(3E)-hexa-1,3,5-trien-3-yl]-1-(2-propylpentyl)piperidine
SMILESC=C/C=C(\C=C)C1CCCN(CC(CCC)CCC)C1
InChIInChI=1S/C19H33N/c1-5-10-17(11-6-2)15-20-14-9-13-19(16-20)18(8-4)12-7-3/h7-8,12,17,19H,3-6,9-11,13-16H2,1-2H3/b18-12+
InChIKeyPQYHTOBCCYMYPS-LDADJPATSA-N
MW275.48 g/mol
LogP5.21
Rot. Bonds9

About 3-[(3E)-hexa-1,3,5-trien-3-yl]-1-(2-propylpentyl)piperidine

3-[(3E)-hexa-1,3,5-trien-3-yl]-1-(2-propylpentyl)piperidine (PubChem CID 143571300) has the molecular formula C19H33N and a molecular weight of 275.48 g/mol. Its IUPAC name is 3-[(3E)-hexa-1,3,5-trien-3-yl]-1-(2-propylpentyl)piperidine.

Molecular Properties

Compound Name3-[(3E)-hexa-1,3,5-trien-3-yl]-1-(2-propylpentyl)piperidine
PubChem CID143571300
Molecular FormulaC19H33N
Molecular Weight275.48 g/mol
Exact Mass275.26
IUPAC Name3-[(3E)-hexa-1,3,5-trien-3-yl]-1-(2-propylpentyl)piperidine
SMILESC=C/C=C(\C=C)C1CCCN(CC(CCC)CCC)C1
InChIInChI=1S/C19H33N/c1-5-10-17(11-6-2)15-20-14-9-13-19(16-20)18(8-4)12-7-3/h7-8,12,17,19H,3-6,9-11,13-16H2,1-2H3/b18-12+
InChIKeyPQYHTOBCCYMYPS-LDADJPATSA-N
XLogP5.21
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500275.48
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3E)-hexa-1,3,5-trien-3-yl]-1-(2-propylpentyl)piperidine?
The IUPAC name of 3-[(3E)-hexa-1,3,5-trien-3-yl]-1-(2-propylpentyl)piperidine (CID 143571300) is 3-[(3E)-hexa-1,3,5-trien-3-yl]-1-(2-propylpentyl)piperidine.
What is the SMILES notation for 3-[(3E)-hexa-1,3,5-trien-3-yl]-1-(2-propylpentyl)piperidine?
The canonical SMILES for 3-[(3E)-hexa-1,3,5-trien-3-yl]-1-(2-propylpentyl)piperidine is C=C/C=C(\C=C)C1CCCN(CC(CCC)CCC)C1.
What is the InChIKey of 3-[(3E)-hexa-1,3,5-trien-3-yl]-1-(2-propylpentyl)piperidine?
The InChIKey is PQYHTOBCCYMYPS-LDADJPATSA-N. The full InChI is InChI=1S/C19H33N/c1-5-10-17(11-6-2)15-20-14-9-13-19(16-20)18(8-4)12-7-3/h7-8,12,17,19H,3-6,9-11,13-16H2,1-2H3/b18-12+.
What are the key properties of 3-[(3E)-hexa-1,3,5-trien-3-yl]-1-(2-propylpentyl)piperidine?
3-[(3E)-hexa-1,3,5-trien-3-yl]-1-(2-propylpentyl)piperidine has a molecular weight of 275.48 g/mol, XLogP of 5.21, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E)-hexa-1,3,5-trien-3-yl]-1-(2-propylpentyl)piperidine is sourced from PubChem (CID 143571300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).