methyl 2-methyltricyclo[4.2.1.03,7]nonane-2-carboxylate

C12H18O2 — CID 584855

IUPACmethyl 2-methyltricyclo[4.2.1.03,7]nonane-2-carboxylate
SMILESCOC(=O)C1(C)C2CC3CCC1C3C2
InChIInChI=1S/C12H18O2/c1-12(11(13)14-2)8-5-7-3-4-10(12)9(7)6-8/h7-10H,3-6H2,1-2H3
InChIKeyPTISFWFVTJIQLH-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.23
Rot. Bonds1

About methyl 2-methyltricyclo[4.2.1.03,7]nonane-2-carboxylate

methyl 2-methyltricyclo[4.2.1.03,7]nonane-2-carboxylate (PubChem CID 584855) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is methyl 2-methyltricyclo[4.2.1.03,7]nonane-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyltricyclo[4.2.1.03,7]nonane-2-carboxylate
PubChem CID584855
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Namemethyl 2-methyltricyclo[4.2.1.03,7]nonane-2-carboxylate
SMILESCOC(=O)C1(C)C2CC3CCC1C3C2
InChIInChI=1S/C12H18O2/c1-12(11(13)14-2)8-5-7-3-4-10(12)9(7)6-8/h7-10H,3-6H2,1-2H3
InChIKeyPTISFWFVTJIQLH-UHFFFAOYSA-N
XLogP2.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyltricyclo[4.2.1.03,7]nonane-2-carboxylate?
The IUPAC name of methyl 2-methyltricyclo[4.2.1.03,7]nonane-2-carboxylate (CID 584855) is methyl 2-methyltricyclo[4.2.1.03,7]nonane-2-carboxylate.
What is the SMILES notation for methyl 2-methyltricyclo[4.2.1.03,7]nonane-2-carboxylate?
The canonical SMILES for methyl 2-methyltricyclo[4.2.1.03,7]nonane-2-carboxylate is COC(=O)C1(C)C2CC3CCC1C3C2.
What is the InChIKey of methyl 2-methyltricyclo[4.2.1.03,7]nonane-2-carboxylate?
The InChIKey is PTISFWFVTJIQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-12(11(13)14-2)8-5-7-3-4-10(12)9(7)6-8/h7-10H,3-6H2,1-2H3.
What are the key properties of methyl 2-methyltricyclo[4.2.1.03,7]nonane-2-carboxylate?
methyl 2-methyltricyclo[4.2.1.03,7]nonane-2-carboxylate has a molecular weight of 194.27 g/mol, XLogP of 2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyltricyclo[4.2.1.03,7]nonane-2-carboxylate is sourced from PubChem (CID 584855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).