ethyl 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate

C13H20O2 — CID 19609734

IUPACethyl 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate
SMILESC=C1C2(C(=O)OCC)CCC(C2)C1(C)C
InChIInChI=1S/C13H20O2/c1-5-15-11(14)13-7-6-10(8-13)12(3,4)9(13)2/h10H,2,5-8H2,1,3-4H3
InChIKeyWPYDXYXOIWWKPU-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.93
Rot. Bonds2

About ethyl 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate

ethyl 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 19609734) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is ethyl 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate
PubChem CID19609734
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Nameethyl 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate
SMILESC=C1C2(C(=O)OCC)CCC(C2)C1(C)C
InChIInChI=1S/C13H20O2/c1-5-15-11(14)13-7-6-10(8-13)12(3,4)9(13)2/h10H,2,5-8H2,1,3-4H3
InChIKeyWPYDXYXOIWWKPU-UHFFFAOYSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of ethyl 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate (CID 19609734) is ethyl 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for ethyl 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for ethyl 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate is C=C1C2(C(=O)OCC)CCC(C2)C1(C)C.
What is the InChIKey of ethyl 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is WPYDXYXOIWWKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-5-15-11(14)13-7-6-10(8-13)12(3,4)9(13)2/h10H,2,5-8H2,1,3-4H3.
What are the key properties of ethyl 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate?
ethyl 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 208.30 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 19609734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).