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

C13H20O3 — CID 67078080

IUPACethyl 4-(methoxymethylidene)bicyclo[3.2.1]octane-1-carboxylate
SMILESCCOC(=O)C12CCC(=COC)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
InChIKeyPTLMJXBMRJOHJZ-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.66
Rot. Bonds3

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

ethyl 4-(methoxymethylidene)bicyclo[3.2.1]octane-1-carboxylate (PubChem CID 67078080) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is ethyl 4-(methoxymethylidene)bicyclo[3.2.1]octane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(methoxymethylidene)bicyclo[3.2.1]octane-1-carboxylate
PubChem CID67078080
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Nameethyl 4-(methoxymethylidene)bicyclo[3.2.1]octane-1-carboxylate
SMILESCCOC(=O)C12CCC(=COC)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
InChIKeyPTLMJXBMRJOHJZ-UHFFFAOYSA-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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Related Compounds

ethyl 3-oxobicyclo[2.2.2]octane-1-carboxylate
CID 130611711
ethyl 3-(methoxymethylidene)-1-methylcyclobutane-1-carboxylate
CID 155591680
diethyl (6E)-6-(methoxymethylidene)-5-oxo-3,3a,4,6a-tetrahydro-1H-pentalene-2,2-dicarboxylate
CID 101111055
ethyl 4-methoxybicyclo[2.2.2]octane-1-carboxylate
CID 59379789
ethyl (1R,5R)-3-azabicyclo[3.2.1]octane-1-carboxylate;hydrochloride
CID 166597682
ethyl 1-ethoxy-4-oxocyclohexane-1-carboxylate
CID 129073639
ethyl 4-carbamoylbicyclo[2.2.2]octane-1-carboxylate
CID 736922
trans-ethyl (1S,5R)-5-chloro-1-methyl-2-oxocyclohexane-1-carboxylate
CID 130891027
ethyl (2S)-2-hydroxy-5-oxooxolane-2-carboxylate
CID 163095762
ethyl 3-aminobicyclo[1.1.1]pentane-1-carboxylate
CID 122237424
diethyl 4-oxobicyclo[3.2.1]octane-6,6-dicarboxylate
CID 146163835
ethyl 7-oxospiro[3.5]nonane-2-carboxylate
CID 171536506

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(methoxymethylidene)bicyclo[3.2.1]octane-1-carboxylate?
The IUPAC name of ethyl 4-(methoxymethylidene)bicyclo[3.2.1]octane-1-carboxylate (CID 67078080) is ethyl 4-(methoxymethylidene)bicyclo[3.2.1]octane-1-carboxylate.
What is the SMILES notation for ethyl 4-(methoxymethylidene)bicyclo[3.2.1]octane-1-carboxylate?
The canonical SMILES for ethyl 4-(methoxymethylidene)bicyclo[3.2.1]octane-1-carboxylate is CCOC(=O)C12CCC(=COC)C(CC1)C2.
What is the InChIKey of ethyl 4-(methoxymethylidene)bicyclo[3.2.1]octane-1-carboxylate?
The InChIKey is PTLMJXBMRJOHJZ-UHFFFAOYSA-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.
What are the key properties of ethyl 4-(methoxymethylidene)bicyclo[3.2.1]octane-1-carboxylate?
ethyl 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 4-(methoxymethylidene)bicyclo[3.2.1]octane-1-carboxylate is sourced from PubChem (CID 67078080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).