methyl 4-methyltricyclo[5.2.1.02,6]deca-3,8-diene-3-carboxylate

C13H16O2 — CID 68935145

IUPACmethyl 4-methyltricyclo[5.2.1.02,6]deca-3,8-diene-3-carboxylate
SMILESCOC(=O)C1=C(C)CC2C3C=CC(C3)C12
InChIInChI=1S/C13H16O2/c1-7-5-10-8-3-4-9(6-8)12(10)11(7)13(14)15-2/h3-4,8-10,12H,5-6H2,1-2H3
InChIKeyBFAMVADRKBGNHZ-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.32
Rot. Bonds1

About methyl 4-methyltricyclo[5.2.1.02,6]deca-3,8-diene-3-carboxylate

methyl 4-methyltricyclo[5.2.1.02,6]deca-3,8-diene-3-carboxylate (PubChem CID 68935145) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is methyl 4-methyltricyclo[5.2.1.02,6]deca-3,8-diene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyltricyclo[5.2.1.02,6]deca-3,8-diene-3-carboxylate
PubChem CID68935145
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Namemethyl 4-methyltricyclo[5.2.1.02,6]deca-3,8-diene-3-carboxylate
SMILESCOC(=O)C1=C(C)CC2C3C=CC(C3)C12
InChIInChI=1S/C13H16O2/c1-7-5-10-8-3-4-9(6-8)12(10)11(7)13(14)15-2/h3-4,8-10,12H,5-6H2,1-2H3
InChIKeyBFAMVADRKBGNHZ-UHFFFAOYSA-N
XLogP2.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyltricyclo[5.2.1.02,6]deca-3,8-diene-3-carboxylate?
The IUPAC name of methyl 4-methyltricyclo[5.2.1.02,6]deca-3,8-diene-3-carboxylate (CID 68935145) is methyl 4-methyltricyclo[5.2.1.02,6]deca-3,8-diene-3-carboxylate.
What is the SMILES notation for methyl 4-methyltricyclo[5.2.1.02,6]deca-3,8-diene-3-carboxylate?
The canonical SMILES for methyl 4-methyltricyclo[5.2.1.02,6]deca-3,8-diene-3-carboxylate is COC(=O)C1=C(C)CC2C3C=CC(C3)C12.
What is the InChIKey of methyl 4-methyltricyclo[5.2.1.02,6]deca-3,8-diene-3-carboxylate?
The InChIKey is BFAMVADRKBGNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-7-5-10-8-3-4-9(6-8)12(10)11(7)13(14)15-2/h3-4,8-10,12H,5-6H2,1-2H3.
What are the key properties of methyl 4-methyltricyclo[5.2.1.02,6]deca-3,8-diene-3-carboxylate?
methyl 4-methyltricyclo[5.2.1.02,6]deca-3,8-diene-3-carboxylate has a molecular weight of 204.27 g/mol, XLogP of 2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyltricyclo[5.2.1.02,6]deca-3,8-diene-3-carboxylate is sourced from PubChem (CID 68935145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).