ethyl (1R,5S)-5-methyl-6-methylidenebicyclo[3.2.1]octane-1-carboxylate

C13H20O2 — CID 10465652

IUPACethyl (1R,5S)-5-methyl-6-methylidenebicyclo[3.2.1]octane-1-carboxylate
SMILESC=C1C[C@]2(C(=O)OCC)CCC[C@@]1(C)C2
InChIInChI=1S/C13H20O2/c1-4-15-11(14)13-7-5-6-12(3,9-13)10(2)8-13/h2,4-9H2,1,3H3/t12-,13+/m0/s1
InChIKeyMZZANEHXCNIALI-QWHCGFSZSA-N
MW208.30 g/mol
LogP3.08
Rot. Bonds2

About ethyl (1R,5S)-5-methyl-6-methylidenebicyclo[3.2.1]octane-1-carboxylate

ethyl (1R,5S)-5-methyl-6-methylidenebicyclo[3.2.1]octane-1-carboxylate (PubChem CID 10465652) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is ethyl (1R,5S)-5-methyl-6-methylidenebicyclo[3.2.1]octane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,5S)-5-methyl-6-methylidenebicyclo[3.2.1]octane-1-carboxylate
PubChem CID10465652
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Nameethyl (1R,5S)-5-methyl-6-methylidenebicyclo[3.2.1]octane-1-carboxylate
SMILESC=C1C[C@]2(C(=O)OCC)CCC[C@@]1(C)C2
InChIInChI=1S/C13H20O2/c1-4-15-11(14)13-7-5-6-12(3,9-13)10(2)8-13/h2,4-9H2,1,3H3/t12-,13+/m0/s1
InChIKeyMZZANEHXCNIALI-QWHCGFSZSA-N
XLogP3.08
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 ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Fluoroethyl 3-(6-methylidene-3-bicyclo[3.2.1]octanyl)propanoate
CID 123158155
1-Methyl-4-methylenecyclohexanecarboxylic acid ethyl ester
CID 10464955
Ethyl 1-methyl-2-methylidenecyclohexane-1-carboxylate
CID 13128964
Ethyl 1-ethyl-3-methylidenecyclohexane-1-carboxylate
CID 10375439
3-[(1S,2S,5R)-6-methylidene-4-oxo-2-prop-1-en-2-yl-1-bicyclo[3.2.1]octanyl]propyl 2,2-dimethylpropanoate
CID 10710698
Ethyl 3-methylidene-10-oxospiro[4.5]decane-2-carboxylate
CID 11128295
ethyl 2-[(1S,3S)-1-methyl-2-methylidene-3-prop-1-en-2-ylcyclopentyl]acetate
CID 11299013
methyl (3S,5R,6R)-6-methyl-10-methylidenespiro[4.5]decane-3-carboxylate
CID 11550331
ethyl 2-[(1S,3S)-1-methyl-2-methylidene-3-propan-2-ylcyclopentyl]acetate
CID 13572317
Methyl 5-methyl-6-methylidene-2-oxobicyclo[3.2.1]octane-1-carboxylate
CID 13929064
Ethyl 5-methylbicyclo[3.2.1]octane-1-carboxylate
CID 14943264
ethyl (1R,5R)-6-methylidene-2-oxobicyclo[3.2.1]octane-1-carboxylate
CID 15064857

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,5S)-5-methyl-6-methylidenebicyclo[3.2.1]octane-1-carboxylate?
The IUPAC name of ethyl (1R,5S)-5-methyl-6-methylidenebicyclo[3.2.1]octane-1-carboxylate (CID 10465652) is ethyl (1R,5S)-5-methyl-6-methylidenebicyclo[3.2.1]octane-1-carboxylate.
What is the SMILES notation for ethyl (1R,5S)-5-methyl-6-methylidenebicyclo[3.2.1]octane-1-carboxylate?
The canonical SMILES for ethyl (1R,5S)-5-methyl-6-methylidenebicyclo[3.2.1]octane-1-carboxylate is C=C1C[C@]2(C(=O)OCC)CCC[C@@]1(C)C2.
What is the InChIKey of ethyl (1R,5S)-5-methyl-6-methylidenebicyclo[3.2.1]octane-1-carboxylate?
The InChIKey is MZZANEHXCNIALI-QWHCGFSZSA-N. The full InChI is InChI=1S/C13H20O2/c1-4-15-11(14)13-7-5-6-12(3,9-13)10(2)8-13/h2,4-9H2,1,3H3/t12-,13+/m0/s1.
What are the key properties of ethyl (1R,5S)-5-methyl-6-methylidenebicyclo[3.2.1]octane-1-carboxylate?
ethyl (1R,5S)-5-methyl-6-methylidenebicyclo[3.2.1]octane-1-carboxylate has a molecular weight of 208.30 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,5S)-5-methyl-6-methylidenebicyclo[3.2.1]octane-1-carboxylate is sourced from PubChem (CID 10465652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).