2-[(5Z,6Z)-6-ethylidene-5-[(E)-3-methoxyprop-2-enylidene]cyclohepta-1,3-dien-1-yl]ethanamine

C₁₅H₂₁NO — CID 143088497

About 2-[(5Z,6Z)-6-ethylidene-5-[(E)-3-methoxyprop-2-enylidene]cyclohepta-1,3-dien-1-yl]ethanamine

2-[(5Z,6Z)-6-ethylidene-5-[(E)-3-methoxyprop-2-enylidene]cyclohepta-1,3-dien-1-yl]ethanamine (PubChem CID 143088497) has the molecular formula C₁₅H₂₁NO and a molecular weight of 231.34 g/mol. Its IUPAC name is 2-[(5Z,6Z)-6-ethylidene-5-[(E)-3-methoxyprop-2-enylidene]cyclohepta-1,3-dien-1-yl]ethanamine.

Molecular Properties

• Compound Name: 2-[(5Z,6Z)-6-ethylidene-5-[(E)-3-methoxyprop-2-enylidene]cyclohepta-1,3-dien-1-yl]ethanamine
• PubChem CID: 143088497
• Molecular Formula: C₁₅H₂₁NO
• Molecular Weight: 231.34 g/mol
• Exact Mass: 231.16
• IUPAC Name: 2-[(5Z,6Z)-6-ethylidene-5-[(E)-3-methoxyprop-2-enylidene]cyclohepta-1,3-dien-1-yl]ethanamine
• SMILES: C/C=C1/CC(CCN)=CC=C/C1=C/C=C/OC
• InChI: InChI=1S/C15H21NO/c1-3-14-12-13(9-10-16)6-4-7-15(14)8-5-11-17-2/h3-8,11H,9-10,12,16H2,1-2H3/b11-5+,14-3-,15-8-
• InChIKey: JYKBWUSNUWAPTF-UABPGHRBSA-N
• XLogP: 3.25
• TPSA: 35.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	231.34
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z,6Z)-6-ethylidene-5-[(E)-3-methoxyprop-2-enylidene]cyclohepta-1,3-dien-1-yl]ethanamine?

The IUPAC name of 2-[(5Z,6Z)-6-ethylidene-5-[(E)-3-methoxyprop-2-enylidene]cyclohepta-1,3-dien-1-yl]ethanamine (CID 143088497) is 2-[(5Z,6Z)-6-ethylidene-5-[(E)-3-methoxyprop-2-enylidene]cyclohepta-1,3-dien-1-yl]ethanamine.

What is the SMILES notation for 2-[(5Z,6Z)-6-ethylidene-5-[(E)-3-methoxyprop-2-enylidene]cyclohepta-1,3-dien-1-yl]ethanamine?

The canonical SMILES for 2-[(5Z,6Z)-6-ethylidene-5-[(E)-3-methoxyprop-2-enylidene]cyclohepta-1,3-dien-1-yl]ethanamine is C/C=C1/CC(CCN)=CC=C/C1=C/C=C/OC.

What is the InChIKey of 2-[(5Z,6Z)-6-ethylidene-5-[(E)-3-methoxyprop-2-enylidene]cyclohepta-1,3-dien-1-yl]ethanamine?

The InChIKey is JYKBWUSNUWAPTF-UABPGHRBSA-N. The full InChI is InChI=1S/C15H21NO/c1-3-14-12-13(9-10-16)6-4-7-15(14)8-5-11-17-2/h3-8,11H,9-10,12,16H2,1-2H3/b11-5+,14-3-,15-8-.

What are the key properties of 2-[(5Z,6Z)-6-ethylidene-5-[(E)-3-methoxyprop-2-enylidene]cyclohepta-1,3-dien-1-yl]ethanamine?

2-[(5Z,6Z)-6-ethylidene-5-[(E)-3-methoxyprop-2-enylidene]cyclohepta-1,3-dien-1-yl]ethanamine has a molecular weight of 231.34 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z,6Z)-6-ethylidene-5-[(E)-3-methoxyprop-2-enylidene]cyclohepta-1,3-dien-1-yl]ethanamine is sourced from PubChem (CID 143088497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 143088497 — identifiers, structure, computed properties (public domain)

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