methyl 3-methyl-5-oxotricyclo[4.4.0.02,8]decane-2-carboxylate

C13H18O3 — CID 102064411

IUPACmethyl 3-methyl-5-oxotricyclo[4.4.0.02,8]decane-2-carboxylate
SMILESCOC(=O)C12C(C)CC(=O)C3CC1CCC32
InChIInChI=1S/C13H18O3/c1-7-5-11(14)9-6-8-3-4-10(9)13(7,8)12(15)16-2/h7-10H,3-6H2,1-2H3
InChIKeyJSOADSOCTCJGRD-UHFFFAOYSA-N
MW222.28 g/mol
LogP1.80
Rot. Bonds1

About methyl 3-methyl-5-oxotricyclo[4.4.0.02,8]decane-2-carboxylate

methyl 3-methyl-5-oxotricyclo[4.4.0.02,8]decane-2-carboxylate (PubChem CID 102064411) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is methyl 3-methyl-5-oxotricyclo[4.4.0.02,8]decane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-5-oxotricyclo[4.4.0.02,8]decane-2-carboxylate
PubChem CID102064411
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Namemethyl 3-methyl-5-oxotricyclo[4.4.0.02,8]decane-2-carboxylate
SMILESCOC(=O)C12C(C)CC(=O)C3CC1CCC32
InChIInChI=1S/C13H18O3/c1-7-5-11(14)9-6-8-3-4-10(9)13(7,8)12(15)16-2/h7-10H,3-6H2,1-2H3
InChIKeyJSOADSOCTCJGRD-UHFFFAOYSA-N
XLogP1.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-5-oxotricyclo[4.4.0.02,8]decane-2-carboxylate?
The IUPAC name of methyl 3-methyl-5-oxotricyclo[4.4.0.02,8]decane-2-carboxylate (CID 102064411) is methyl 3-methyl-5-oxotricyclo[4.4.0.02,8]decane-2-carboxylate.
What is the SMILES notation for methyl 3-methyl-5-oxotricyclo[4.4.0.02,8]decane-2-carboxylate?
The canonical SMILES for methyl 3-methyl-5-oxotricyclo[4.4.0.02,8]decane-2-carboxylate is COC(=O)C12C(C)CC(=O)C3CC1CCC32.
What is the InChIKey of methyl 3-methyl-5-oxotricyclo[4.4.0.02,8]decane-2-carboxylate?
The InChIKey is JSOADSOCTCJGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-7-5-11(14)9-6-8-3-4-10(9)13(7,8)12(15)16-2/h7-10H,3-6H2,1-2H3.
What are the key properties of methyl 3-methyl-5-oxotricyclo[4.4.0.02,8]decane-2-carboxylate?
methyl 3-methyl-5-oxotricyclo[4.4.0.02,8]decane-2-carboxylate has a molecular weight of 222.28 g/mol, XLogP of 1.80, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-5-oxotricyclo[4.4.0.02,8]decane-2-carboxylate is sourced from PubChem (CID 102064411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).