methyl 1,5,5-trimethylbicyclo[4.2.0]octane-7-carboxylate

C13H22O2 — CID 6429097

IUPACmethyl 1,5,5-trimethylbicyclo[4.2.0]octane-7-carboxylate
SMILESCOC(=O)C1CC2(C)CCCC(C)(C)C12
InChIInChI=1S/C13H22O2/c1-12(2)6-5-7-13(3)8-9(10(12)13)11(14)15-4/h9-10H,5-8H2,1-4H3
InChIKeyVJHJXUZMZATUAR-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.01
Rot. Bonds1

About methyl 1,5,5-trimethylbicyclo[4.2.0]octane-7-carboxylate

methyl 1,5,5-trimethylbicyclo[4.2.0]octane-7-carboxylate (PubChem CID 6429097) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is methyl 1,5,5-trimethylbicyclo[4.2.0]octane-7-carboxylate.

Molecular Properties

Compound Namemethyl 1,5,5-trimethylbicyclo[4.2.0]octane-7-carboxylate
PubChem CID6429097
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Namemethyl 1,5,5-trimethylbicyclo[4.2.0]octane-7-carboxylate
SMILESCOC(=O)C1CC2(C)CCCC(C)(C)C12
InChIInChI=1S/C13H22O2/c1-12(2)6-5-7-13(3)8-9(10(12)13)11(14)15-4/h9-10H,5-8H2,1-4H3
InChIKeyVJHJXUZMZATUAR-UHFFFAOYSA-N
XLogP3.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 1,5,5-trimethylbicyclo[4.2.0]octane-7-carboxylate?
The IUPAC name of methyl 1,5,5-trimethylbicyclo[4.2.0]octane-7-carboxylate (CID 6429097) is methyl 1,5,5-trimethylbicyclo[4.2.0]octane-7-carboxylate.
What is the SMILES notation for methyl 1,5,5-trimethylbicyclo[4.2.0]octane-7-carboxylate?
The canonical SMILES for methyl 1,5,5-trimethylbicyclo[4.2.0]octane-7-carboxylate is COC(=O)C1CC2(C)CCCC(C)(C)C12.
What is the InChIKey of methyl 1,5,5-trimethylbicyclo[4.2.0]octane-7-carboxylate?
The InChIKey is VJHJXUZMZATUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-12(2)6-5-7-13(3)8-9(10(12)13)11(14)15-4/h9-10H,5-8H2,1-4H3.
What are the key properties of methyl 1,5,5-trimethylbicyclo[4.2.0]octane-7-carboxylate?
methyl 1,5,5-trimethylbicyclo[4.2.0]octane-7-carboxylate has a molecular weight of 210.32 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,5,5-trimethylbicyclo[4.2.0]octane-7-carboxylate is sourced from PubChem (CID 6429097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).