ethyl (4E)-4-(methoxymethylidene)bicyclo[3.2.1]octane-1-carboxylate

C13H20O3 — CID 67078078

IUPACethyl (4E)-4-(methoxymethylidene)bicyclo[3.2.1]octane-1-carboxylate
SMILESCCOC(=O)C12CC/C(=C\OC)C(CC1)C2
InChIInChI=1S/C13H20O3/c1-3-16-12(14)13-6-4-10(8-13)11(5-7-13)9-15-2/h9-10H,3-8H2,1-2H3/b11-9+
InChIKeyPTLMJXBMRJOHJZ-PKNBQFBNSA-N
MW224.30 g/mol
LogP2.66
Rot. Bonds3

About ethyl (4E)-4-(methoxymethylidene)bicyclo[3.2.1]octane-1-carboxylate

ethyl (4E)-4-(methoxymethylidene)bicyclo[3.2.1]octane-1-carboxylate (PubChem CID 67078078) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is ethyl (4E)-4-(methoxymethylidene)bicyclo[3.2.1]octane-1-carboxylate.

Molecular Properties

Compound Nameethyl (4E)-4-(methoxymethylidene)bicyclo[3.2.1]octane-1-carboxylate
PubChem CID67078078
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Nameethyl (4E)-4-(methoxymethylidene)bicyclo[3.2.1]octane-1-carboxylate
SMILESCCOC(=O)C12CC/C(=C\OC)C(CC1)C2
InChIInChI=1S/C13H20O3/c1-3-16-12(14)13-6-4-10(8-13)11(5-7-13)9-15-2/h9-10H,3-8H2,1-2H3/b11-9+
InChIKeyPTLMJXBMRJOHJZ-PKNBQFBNSA-N
XLogP2.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (4E)-4-(methoxymethylidene)bicyclo[3.2.1]octane-1-carboxylate?
The IUPAC name of ethyl (4E)-4-(methoxymethylidene)bicyclo[3.2.1]octane-1-carboxylate (CID 67078078) is ethyl (4E)-4-(methoxymethylidene)bicyclo[3.2.1]octane-1-carboxylate.
What is the SMILES notation for ethyl (4E)-4-(methoxymethylidene)bicyclo[3.2.1]octane-1-carboxylate?
The canonical SMILES for ethyl (4E)-4-(methoxymethylidene)bicyclo[3.2.1]octane-1-carboxylate is CCOC(=O)C12CC/C(=C\OC)C(CC1)C2.
What is the InChIKey of ethyl (4E)-4-(methoxymethylidene)bicyclo[3.2.1]octane-1-carboxylate?
The InChIKey is PTLMJXBMRJOHJZ-PKNBQFBNSA-N. The full InChI is InChI=1S/C13H20O3/c1-3-16-12(14)13-6-4-10(8-13)11(5-7-13)9-15-2/h9-10H,3-8H2,1-2H3/b11-9+.
What are the key properties of ethyl (4E)-4-(methoxymethylidene)bicyclo[3.2.1]octane-1-carboxylate?
ethyl (4E)-4-(methoxymethylidene)bicyclo[3.2.1]octane-1-carboxylate has a molecular weight of 224.30 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4E)-4-(methoxymethylidene)bicyclo[3.2.1]octane-1-carboxylate is sourced from PubChem (CID 67078078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).