Ethyl (E)-3-(3-propan-2-ylidene-4,5,6,7-tetrahydroisoindol-1-yl)prop-2-enoate

C₁₆H₂₁NO₂ — CID 155711187

About Ethyl (E)-3-(3-propan-2-ylidene-4,5,6,7-tetrahydroisoindol-1-yl)prop-2-enoate

Ethyl (E)-3-(3-propan-2-ylidene-4,5,6,7-tetrahydroisoindol-1-yl)prop-2-enoate (PubChem CID 155711187) has the molecular formula C₁₆H₂₁NO₂ and a molecular weight of 259.35 g/mol. Its IUPAC name is ethyl (E)-3-(3-propan-2-ylidene-4,5,6,7-tetrahydroisoindol-1-yl)prop-2-enoate.

Molecular Properties

• Compound Name: Ethyl (E)-3-(3-propan-2-ylidene-4,5,6,7-tetrahydroisoindol-1-yl)prop-2-enoate
• PubChem CID: 155711187
• Molecular Formula: C₁₆H₂₁NO₂
• Molecular Weight: 259.35 g/mol
• Exact Mass: 259.16
• IUPAC Name: ethyl (E)-3-(3-propan-2-ylidene-4,5,6,7-tetrahydroisoindol-1-yl)prop-2-enoate
• SMILES: CCOC(=O)/C=C/C1=NC(=C(C)C)C2=C1CCCC2
• InChI: InChI=1S/C16H21NO2/c1-4-19-15(18)10-9-14-12-7-5-6-8-13(12)16(17-14)11(2)3/h9-10H,4-8H2,1-3H3/b10-9+
• InChIKey: DZVPTSKQJNXJMS-MDZDMXLPSA-N
• XLogP: 3.72
• TPSA: 38.66 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	259.35
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Ethyl (E)-3-(3-propan-2-ylidene-4,5,6,7-tetrahydroisoindol-1-yl)prop-2-enoate?

The IUPAC name of Ethyl (E)-3-(3-propan-2-ylidene-4,5,6,7-tetrahydroisoindol-1-yl)prop-2-enoate (CID 155711187) is ethyl (E)-3-(3-propan-2-ylidene-4,5,6,7-tetrahydroisoindol-1-yl)prop-2-enoate.

What is the SMILES notation for Ethyl (E)-3-(3-propan-2-ylidene-4,5,6,7-tetrahydroisoindol-1-yl)prop-2-enoate?

The canonical SMILES for Ethyl (E)-3-(3-propan-2-ylidene-4,5,6,7-tetrahydroisoindol-1-yl)prop-2-enoate is CCOC(=O)/C=C/C1=NC(=C(C)C)C2=C1CCCC2.

What is the InChIKey of Ethyl (E)-3-(3-propan-2-ylidene-4,5,6,7-tetrahydroisoindol-1-yl)prop-2-enoate?

The InChIKey is DZVPTSKQJNXJMS-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H21NO2/c1-4-19-15(18)10-9-14-12-7-5-6-8-13(12)16(17-14)11(2)3/h9-10H,4-8H2,1-3H3/b10-9+.

What are the key properties of Ethyl (E)-3-(3-propan-2-ylidene-4,5,6,7-tetrahydroisoindol-1-yl)prop-2-enoate?

Ethyl (E)-3-(3-propan-2-ylidene-4,5,6,7-tetrahydroisoindol-1-yl)prop-2-enoate has a molecular weight of 259.35 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl (E)-3-(3-propan-2-ylidene-4,5,6,7-tetrahydroisoindol-1-yl)prop-2-enoate is sourced from PubChem (CID 155711187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155711187 — identifiers, structure, computed properties (public domain)

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