ethyl 5-methylbicyclo[3.2.1]octane-1-carboxylate

C12H20O2 — CID 14943264

IUPACethyl 5-methylbicyclo[3.2.1]octane-1-carboxylate
SMILESCCOC(=O)C12CCCC(C)(CC1)C2
InChIInChI=1S/C12H20O2/c1-3-14-10(13)12-6-4-5-11(2,9-12)7-8-12/h3-9H2,1-2H3
InChIKeyQLIGRKHQMFHAJW-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.91
Rot. Bonds2

About ethyl 5-methylbicyclo[3.2.1]octane-1-carboxylate

ethyl 5-methylbicyclo[3.2.1]octane-1-carboxylate (PubChem CID 14943264) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is ethyl 5-methylbicyclo[3.2.1]octane-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-methylbicyclo[3.2.1]octane-1-carboxylate
PubChem CID14943264
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Nameethyl 5-methylbicyclo[3.2.1]octane-1-carboxylate
SMILESCCOC(=O)C12CCCC(C)(CC1)C2
InChIInChI=1S/C12H20O2/c1-3-14-10(13)12-6-4-5-11(2,9-12)7-8-12/h3-9H2,1-2H3
InChIKeyQLIGRKHQMFHAJW-UHFFFAOYSA-N
XLogP2.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Bicyclo(3.2.1)octane-3-carboxylic acid, methyl ester
CID 13370222
bicyclo(3.2.1)octane-3-carboxylic acid, 3-methyl-, sodium salt
CID 23670305
Ethyl 3,3,5-trimethylcyclohexaneacetate
CID 122545
Methyl 5-ethynylbicyclo[3.2.1]octane-1-carboxylate
CID 165989138
Ethoxycarbonylmethylbicyclo[2.2.1]heptane
CID 92002038
Ethyl 2-(3-oxospiro[4.5]decan-2-yl)acetate
CID 101175007
Ethyl 3-(1-methylcyclohexyl)propanoate
CID 71333025
Ethyl 3-pentylcyclopentanecarboxylate
CID 242463
Ethyl 3-(3,3-dimethylbicyclo[2.2.1]heptan-2-yl)propanoate
CID 14201281
Ethyl 2-(2,2,3-trimethylcyclopentyl)acetate
CID 53804765
1,1,1-Trifluoropropan-2-yl 3-ethylbicyclo[3.2.1]octane-1-carboxylate
CID 89604112
Ethyl 8,8-difluorobicyclo[3.2.1]octane-3-carboxylate
CID 121380062

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methylbicyclo[3.2.1]octane-1-carboxylate?
The IUPAC name of ethyl 5-methylbicyclo[3.2.1]octane-1-carboxylate (CID 14943264) is ethyl 5-methylbicyclo[3.2.1]octane-1-carboxylate.
What is the SMILES notation for ethyl 5-methylbicyclo[3.2.1]octane-1-carboxylate?
The canonical SMILES for ethyl 5-methylbicyclo[3.2.1]octane-1-carboxylate is CCOC(=O)C12CCCC(C)(CC1)C2.
What is the InChIKey of ethyl 5-methylbicyclo[3.2.1]octane-1-carboxylate?
The InChIKey is QLIGRKHQMFHAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-3-14-10(13)12-6-4-5-11(2,9-12)7-8-12/h3-9H2,1-2H3.
What are the key properties of ethyl 5-methylbicyclo[3.2.1]octane-1-carboxylate?
ethyl 5-methylbicyclo[3.2.1]octane-1-carboxylate has a molecular weight of 196.29 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methylbicyclo[3.2.1]octane-1-carboxylate is sourced from PubChem (CID 14943264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).