ethyl 2-(2-bicyclo[2.2.1]heptanylmethyl)prop-2-enoate

C13H20O2 — CID 85239028

IUPACethyl 2-(2-bicyclo[2.2.1]heptanylmethyl)prop-2-enoate
SMILESC=C(CC1CC2CCC1C2)C(=O)OCC
InChIInChI=1S/C13H20O2/c1-3-15-13(14)9(2)6-12-8-10-4-5-11(12)7-10/h10-12H,2-8H2,1H3
InChIKeyDIXXRZAOFNYIFK-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.93
Rot. Bonds4

About ethyl 2-(2-bicyclo[2.2.1]heptanylmethyl)prop-2-enoate

ethyl 2-(2-bicyclo[2.2.1]heptanylmethyl)prop-2-enoate (PubChem CID 85239028) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is ethyl 2-(2-bicyclo[2.2.1]heptanylmethyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-(2-bicyclo[2.2.1]heptanylmethyl)prop-2-enoate
PubChem CID85239028
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Nameethyl 2-(2-bicyclo[2.2.1]heptanylmethyl)prop-2-enoate
SMILESC=C(CC1CC2CCC1C2)C(=O)OCC
InChIInChI=1S/C13H20O2/c1-3-15-13(14)9(2)6-12-8-10-4-5-11(12)7-10/h10-12H,2-8H2,1H3
InChIKeyDIXXRZAOFNYIFK-UHFFFAOYSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-bicyclo[2.2.1]heptanylmethyl)prop-2-enoate?
The IUPAC name of ethyl 2-(2-bicyclo[2.2.1]heptanylmethyl)prop-2-enoate (CID 85239028) is ethyl 2-(2-bicyclo[2.2.1]heptanylmethyl)prop-2-enoate.
What is the SMILES notation for ethyl 2-(2-bicyclo[2.2.1]heptanylmethyl)prop-2-enoate?
The canonical SMILES for ethyl 2-(2-bicyclo[2.2.1]heptanylmethyl)prop-2-enoate is C=C(CC1CC2CCC1C2)C(=O)OCC.
What is the InChIKey of ethyl 2-(2-bicyclo[2.2.1]heptanylmethyl)prop-2-enoate?
The InChIKey is DIXXRZAOFNYIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-3-15-13(14)9(2)6-12-8-10-4-5-11(12)7-10/h10-12H,2-8H2,1H3.
What are the key properties of ethyl 2-(2-bicyclo[2.2.1]heptanylmethyl)prop-2-enoate?
ethyl 2-(2-bicyclo[2.2.1]heptanylmethyl)prop-2-enoate has a molecular weight of 208.30 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-bicyclo[2.2.1]heptanylmethyl)prop-2-enoate is sourced from PubChem (CID 85239028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).