Ethyl 3-spiro[2.4]heptan-7-ylprop-2-ynoate

Name: Ethyl 3-spiro[2.4]heptan-7-ylprop-2-ynoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₂H₁₆O₂ — CID 165466389

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACethyl 3-spiro[2.4]heptan-7-ylprop-2-ynoate

SMILESCCOC(=O)C#CC1CCCC12CC2

InChIInChI=1S/C12H16O2/c1-2-14-11(13)6-5-10-4-3-7-12(10)8-9-12/h10H,2-4,7-9H2,1H3

InChIKeyLOFFJAQGQJDFGS-UHFFFAOYSA-N

MW192.26 g/mol

LogP2.13

Rot. Bonds1

About Ethyl 3-spiro[2.4]heptan-7-ylprop-2-ynoate

Ethyl 3-spiro[2.4]heptan-7-ylprop-2-ynoate (PubChem CID 165466389) has the molecular formula C₁₂H₁₆O₂ and a molecular weight of 192.26 g/mol. Its IUPAC name is ethyl 3-spiro[2.4]heptan-7-ylprop-2-ynoate.

Molecular Properties

Compound Name	Ethyl 3-spiro[2.4]heptan-7-ylprop-2-ynoate
PubChem CID	165466389
Molecular Formula	C₁₂H₁₆O₂
Molecular Weight	192.26 g/mol
Exact Mass	192.12
IUPAC Name	ethyl 3-spiro[2.4]heptan-7-ylprop-2-ynoate
SMILES	CCOC(=O)C#CC1CCCC12CC2
InChI	InChI=1S/C12H16O2/c1-2-14-11(13)6-5-10-4-3-7-12(10)8-9-12/h10H,2-4,7-9H2,1H3
InChIKey	LOFFJAQGQJDFGS-UHFFFAOYSA-N
XLogP	2.13
TPSA	26.30 Å²
H-Bond Donors
H-Bond Acceptors	2
Rotatable Bonds	1
Heavy Atoms	14
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	192.26
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Ethyl 3-spiro[2.4]heptan-7-ylprop-2-ynoate?

The IUPAC name of Ethyl 3-spiro[2.4]heptan-7-ylprop-2-ynoate (CID 165466389) is ethyl 3-spiro[2.4]heptan-7-ylprop-2-ynoate.

What is the SMILES notation for Ethyl 3-spiro[2.4]heptan-7-ylprop-2-ynoate?

The canonical SMILES for Ethyl 3-spiro[2.4]heptan-7-ylprop-2-ynoate is CCOC(=O)C#CC1CCCC12CC2.

What is the InChIKey of Ethyl 3-spiro[2.4]heptan-7-ylprop-2-ynoate?

The InChIKey is LOFFJAQGQJDFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-2-14-11(13)6-5-10-4-3-7-12(10)8-9-12/h10H,2-4,7-9H2,1H3.

What are the key properties of Ethyl 3-spiro[2.4]heptan-7-ylprop-2-ynoate?

Ethyl 3-spiro[2.4]heptan-7-ylprop-2-ynoate has a molecular weight of 192.26 g/mol, XLogP of 2.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 3-spiro[2.4]heptan-7-ylprop-2-ynoate is sourced from PubChem (CID 165466389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 165466389 — identifiers, structure, computed properties (public domain)

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