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

C12H16O2 — CID 165466389

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 Nameethyl 3-spiro[2.4]heptan-7-ylprop-2-ynoate
PubChem CID165466389
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Nameethyl 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
XLogP2.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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).