(2-ethylidene-1-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate

C13H18O2 — CID 67732767

IUPAC(2-ethylidene-1-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12CCC(CC1=CC)C2
InChIInChI=1S/C13H18O2/c1-4-11-7-10-5-6-13(11,8-10)15-12(14)9(2)3/h4,10H,2,5-8H2,1,3H3
InChIKeyOURGBJVTHIFNAR-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.99
Rot. Bonds2

About (2-ethylidene-1-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate

(2-ethylidene-1-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate (PubChem CID 67732767) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is (2-ethylidene-1-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(2-ethylidene-1-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate
PubChem CID67732767
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name(2-ethylidene-1-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12CCC(CC1=CC)C2
InChIInChI=1S/C13H18O2/c1-4-11-7-10-5-6-13(11,8-10)15-12(14)9(2)3/h4,10H,2,5-8H2,1,3H3
InChIKeyOURGBJVTHIFNAR-UHFFFAOYSA-N
XLogP2.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.99
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 (2-ethylidene-1-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate?
The IUPAC name of (2-ethylidene-1-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate (CID 67732767) is (2-ethylidene-1-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate.
What is the SMILES notation for (2-ethylidene-1-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate?
The canonical SMILES for (2-ethylidene-1-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate is C=C(C)C(=O)OC12CCC(CC1=CC)C2.
What is the InChIKey of (2-ethylidene-1-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate?
The InChIKey is OURGBJVTHIFNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-4-11-7-10-5-6-13(11,8-10)15-12(14)9(2)3/h4,10H,2,5-8H2,1,3H3.
What are the key properties of (2-ethylidene-1-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate?
(2-ethylidene-1-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate has a molecular weight of 206.28 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylidene-1-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate is sourced from PubChem (CID 67732767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).