methyl bicyclo[2.2.2]octane-1-carboxylate

C10H16O2 — CID 524279

IUPACmethyl bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(CC1)CC2
InChIInChI=1S/C10H16O2/c1-12-9(11)10-5-2-8(3-6-10)4-7-10/h8H,2-7H2,1H3
InChIKeyZZQHNCFQLQSTAS-UHFFFAOYSA-N
MW168.24 g/mol
LogP2.13
Rot. Bonds1

About methyl bicyclo[2.2.2]octane-1-carboxylate

methyl bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 524279) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is methyl bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Namemethyl bicyclo[2.2.2]octane-1-carboxylate
PubChem CID524279
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Namemethyl bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(CC1)CC2
InChIInChI=1S/C10H16O2/c1-12-9(11)10-5-2-8(3-6-10)4-7-10/h8H,2-7H2,1H3
InChIKeyZZQHNCFQLQSTAS-UHFFFAOYSA-N
XLogP2.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl bicyclo[2.2.2]octane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl bicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of methyl bicyclo[2.2.2]octane-1-carboxylate (CID 524279) is methyl bicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for methyl bicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for methyl bicyclo[2.2.2]octane-1-carboxylate is COC(=O)C12CCC(CC1)CC2.
What is the InChIKey of methyl bicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is ZZQHNCFQLQSTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-12-9(11)10-5-2-8(3-6-10)4-7-10/h8H,2-7H2,1H3.
What are the key properties of methyl bicyclo[2.2.2]octane-1-carboxylate?
methyl bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 168.24 g/mol, XLogP of 2.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 524279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).