(1,2-dimethylspiro[bicyclo[2.2.1]heptane-3,3'-cyclopropene]-2-yl) prop-2-enoate

C14H18O2 — CID 89380444

IUPAC(1,2-dimethylspiro[bicyclo[2.2.1]heptane-3,3'-cyclopropene]-2-yl) prop-2-enoate
SMILESC=CC(=O)OC1(C)C2(C)CCC(C2)C12C=C2
InChIInChI=1S/C14H18O2/c1-4-11(15)16-13(3)12(2)6-5-10(9-12)14(13)7-8-14/h4,7-8,10H,1,5-6,9H2,2-3H3
InChIKeyGXZOFSFOIFDGJO-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.85
Rot. Bonds2

About (1,2-dimethylspiro[bicyclo[2.2.1]heptane-3,3'-cyclopropene]-2-yl) prop-2-enoate

(1,2-dimethylspiro[bicyclo[2.2.1]heptane-3,3'-cyclopropene]-2-yl) prop-2-enoate (PubChem CID 89380444) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is (1,2-dimethylspiro[bicyclo[2.2.1]heptane-3,3'-cyclopropene]-2-yl) prop-2-enoate.

Molecular Properties

Compound Name(1,2-dimethylspiro[bicyclo[2.2.1]heptane-3,3'-cyclopropene]-2-yl) prop-2-enoate
PubChem CID89380444
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name(1,2-dimethylspiro[bicyclo[2.2.1]heptane-3,3'-cyclopropene]-2-yl) prop-2-enoate
SMILESC=CC(=O)OC1(C)C2(C)CCC(C2)C12C=C2
InChIInChI=1S/C14H18O2/c1-4-11(15)16-13(3)12(2)6-5-10(9-12)14(13)7-8-14/h4,7-8,10H,1,5-6,9H2,2-3H3
InChIKeyGXZOFSFOIFDGJO-UHFFFAOYSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,2-dimethylspiro[bicyclo[2.2.1]heptane-3,3'-cyclopropene]-2-yl) prop-2-enoate?
The IUPAC name of (1,2-dimethylspiro[bicyclo[2.2.1]heptane-3,3'-cyclopropene]-2-yl) prop-2-enoate (CID 89380444) is (1,2-dimethylspiro[bicyclo[2.2.1]heptane-3,3'-cyclopropene]-2-yl) prop-2-enoate.
What is the SMILES notation for (1,2-dimethylspiro[bicyclo[2.2.1]heptane-3,3'-cyclopropene]-2-yl) prop-2-enoate?
The canonical SMILES for (1,2-dimethylspiro[bicyclo[2.2.1]heptane-3,3'-cyclopropene]-2-yl) prop-2-enoate is C=CC(=O)OC1(C)C2(C)CCC(C2)C12C=C2.
What is the InChIKey of (1,2-dimethylspiro[bicyclo[2.2.1]heptane-3,3'-cyclopropene]-2-yl) prop-2-enoate?
The InChIKey is GXZOFSFOIFDGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-4-11(15)16-13(3)12(2)6-5-10(9-12)14(13)7-8-14/h4,7-8,10H,1,5-6,9H2,2-3H3.
What are the key properties of (1,2-dimethylspiro[bicyclo[2.2.1]heptane-3,3'-cyclopropene]-2-yl) prop-2-enoate?
(1,2-dimethylspiro[bicyclo[2.2.1]heptane-3,3'-cyclopropene]-2-yl) prop-2-enoate has a molecular weight of 218.30 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2-dimethylspiro[bicyclo[2.2.1]heptane-3,3'-cyclopropene]-2-yl) prop-2-enoate is sourced from PubChem (CID 89380444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).