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

C20H27NO — CID 143127927

IUPAC4-[(2E,4Z)-1-cyclohepta-1,3,6-trien-1-yl-2-ethenylhexa-2,4-dienoxy]piperidine
SMILESC=C/C(=C\C=C/C)C(OC1CCNCC1)C1=CC=CCC=C1
InChIInChI=1S/C20H27NO/c1-3-5-10-17(4-2)20(18-11-8-6-7-9-12-18)22-19-13-15-21-16-14-19/h3-6,8-12,19-21H,2,7,13-16H2,1H3/b5-3-,17-10+
InChIKeyVLJBQZUWELOYHY-MSFFHYLASA-N
MW297.44 g/mol
LogP4.25
Rot. Bonds6

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

4-[(2E,4Z)-1-cyclohepta-1,3,6-trien-1-yl-2-ethenylhexa-2,4-dienoxy]piperidine (PubChem CID 143127927) has the molecular formula C20H27NO and a molecular weight of 297.44 g/mol. Its IUPAC name is 4-[(2E,4Z)-1-cyclohepta-1,3,6-trien-1-yl-2-ethenylhexa-2,4-dienoxy]piperidine.

Molecular Properties

Compound Name4-[(2E,4Z)-1-cyclohepta-1,3,6-trien-1-yl-2-ethenylhexa-2,4-dienoxy]piperidine
PubChem CID143127927
Molecular FormulaC20H27NO
Molecular Weight297.44 g/mol
Exact Mass297.21
IUPAC Name4-[(2E,4Z)-1-cyclohepta-1,3,6-trien-1-yl-2-ethenylhexa-2,4-dienoxy]piperidine
SMILESC=C/C(=C\C=C/C)C(OC1CCNCC1)C1=CC=CCC=C1
InChIInChI=1S/C20H27NO/c1-3-5-10-17(4-2)20(18-11-8-6-7-9-12-18)22-19-13-15-21-16-14-19/h3-6,8-12,19-21H,2,7,13-16H2,1H3/b5-3-,17-10+
InChIKeyVLJBQZUWELOYHY-MSFFHYLASA-N
XLogP4.25
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[(2E,4Z)-1-cyclohepta-1,3,6-trien-1-yl-2-ethenylhexa-2,4-dienoxy]piperidine?
The IUPAC name of 4-[(2E,4Z)-1-cyclohepta-1,3,6-trien-1-yl-2-ethenylhexa-2,4-dienoxy]piperidine (CID 143127927) is 4-[(2E,4Z)-1-cyclohepta-1,3,6-trien-1-yl-2-ethenylhexa-2,4-dienoxy]piperidine.
What is the SMILES notation for 4-[(2E,4Z)-1-cyclohepta-1,3,6-trien-1-yl-2-ethenylhexa-2,4-dienoxy]piperidine?
The canonical SMILES for 4-[(2E,4Z)-1-cyclohepta-1,3,6-trien-1-yl-2-ethenylhexa-2,4-dienoxy]piperidine is C=C/C(=C\C=C/C)C(OC1CCNCC1)C1=CC=CCC=C1.
What is the InChIKey of 4-[(2E,4Z)-1-cyclohepta-1,3,6-trien-1-yl-2-ethenylhexa-2,4-dienoxy]piperidine?
The InChIKey is VLJBQZUWELOYHY-MSFFHYLASA-N. The full InChI is InChI=1S/C20H27NO/c1-3-5-10-17(4-2)20(18-11-8-6-7-9-12-18)22-19-13-15-21-16-14-19/h3-6,8-12,19-21H,2,7,13-16H2,1H3/b5-3-,17-10+.
What are the key properties of 4-[(2E,4Z)-1-cyclohepta-1,3,6-trien-1-yl-2-ethenylhexa-2,4-dienoxy]piperidine?
4-[(2E,4Z)-1-cyclohepta-1,3,6-trien-1-yl-2-ethenylhexa-2,4-dienoxy]piperidine has a molecular weight of 297.44 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E,4Z)-1-cyclohepta-1,3,6-trien-1-yl-2-ethenylhexa-2,4-dienoxy]piperidine is sourced from PubChem (CID 143127927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).