4-[(Z,2E)-1-cyclohepta-1,3,6-trien-1-yl-2-ethylidenehex-3-enylidene]piperidine

C20H27N — CID 142235558

IUPAC4-[(Z,2E)-1-cyclohepta-1,3,6-trien-1-yl-2-ethylidenehex-3-enylidene]piperidine
SMILESC/C=C(\C=C/CC)C(C1=CC=CCC=C1)=C1CCNCC1
InChIInChI=1S/C20H27N/c1-3-5-10-17(4-2)20(19-13-15-21-16-14-19)18-11-8-6-7-9-12-18/h4-6,8-12,21H,3,7,13-16H2,1-2H3/b10-5-,17-4+
InChIKeyBWQPAEXLLGQNHX-YRGYTBOYSA-N
MW281.44 g/mol
LogP5.02
Rot. Bonds4

About 4-[(Z,2E)-1-cyclohepta-1,3,6-trien-1-yl-2-ethylidenehex-3-enylidene]piperidine

4-[(Z,2E)-1-cyclohepta-1,3,6-trien-1-yl-2-ethylidenehex-3-enylidene]piperidine (PubChem CID 142235558) has the molecular formula C20H27N and a molecular weight of 281.44 g/mol. Its IUPAC name is 4-[(Z,2E)-1-cyclohepta-1,3,6-trien-1-yl-2-ethylidenehex-3-enylidene]piperidine.

Molecular Properties

Compound Name4-[(Z,2E)-1-cyclohepta-1,3,6-trien-1-yl-2-ethylidenehex-3-enylidene]piperidine
PubChem CID142235558
Molecular FormulaC20H27N
Molecular Weight281.44 g/mol
Exact Mass281.21
IUPAC Name4-[(Z,2E)-1-cyclohepta-1,3,6-trien-1-yl-2-ethylidenehex-3-enylidene]piperidine
SMILESC/C=C(\C=C/CC)C(C1=CC=CCC=C1)=C1CCNCC1
InChIInChI=1S/C20H27N/c1-3-5-10-17(4-2)20(19-13-15-21-16-14-19)18-11-8-6-7-9-12-18/h4-6,8-12,21H,3,7,13-16H2,1-2H3/b10-5-,17-4+
InChIKeyBWQPAEXLLGQNHX-YRGYTBOYSA-N
XLogP5.02
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.44
LogP ≤ 55.02
H-Bond Donors ≤ 51
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 4-[(Z,2E)-1-cyclohepta-1,3,6-trien-1-yl-2-ethylidenehex-3-enylidene]piperidine?
The IUPAC name of 4-[(Z,2E)-1-cyclohepta-1,3,6-trien-1-yl-2-ethylidenehex-3-enylidene]piperidine (CID 142235558) is 4-[(Z,2E)-1-cyclohepta-1,3,6-trien-1-yl-2-ethylidenehex-3-enylidene]piperidine.
What is the SMILES notation for 4-[(Z,2E)-1-cyclohepta-1,3,6-trien-1-yl-2-ethylidenehex-3-enylidene]piperidine?
The canonical SMILES for 4-[(Z,2E)-1-cyclohepta-1,3,6-trien-1-yl-2-ethylidenehex-3-enylidene]piperidine is C/C=C(\C=C/CC)C(C1=CC=CCC=C1)=C1CCNCC1.
What is the InChIKey of 4-[(Z,2E)-1-cyclohepta-1,3,6-trien-1-yl-2-ethylidenehex-3-enylidene]piperidine?
The InChIKey is BWQPAEXLLGQNHX-YRGYTBOYSA-N. The full InChI is InChI=1S/C20H27N/c1-3-5-10-17(4-2)20(19-13-15-21-16-14-19)18-11-8-6-7-9-12-18/h4-6,8-12,21H,3,7,13-16H2,1-2H3/b10-5-,17-4+.
What are the key properties of 4-[(Z,2E)-1-cyclohepta-1,3,6-trien-1-yl-2-ethylidenehex-3-enylidene]piperidine?
4-[(Z,2E)-1-cyclohepta-1,3,6-trien-1-yl-2-ethylidenehex-3-enylidene]piperidine has a molecular weight of 281.44 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z,2E)-1-cyclohepta-1,3,6-trien-1-yl-2-ethylidenehex-3-enylidene]piperidine is sourced from PubChem (CID 142235558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).