methyl 4-[2-(4-methylphenyl)ethynyl]bicyclo[2.2.2]octane-1-carboxylate

C19H22O2 — CID 162402016

IUPACmethyl 4-[2-(4-methylphenyl)ethynyl]bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(C#Cc3ccc(C)cc3)(CC1)CC2
InChIInChI=1S/C19H22O2/c1-15-3-5-16(6-4-15)7-8-18-9-12-19(13-10-18,14-11-18)17(20)21-2/h3-6H,9-14H2,1-2H3
InChIKeyJDCDEQGGRAIVOM-UHFFFAOYSA-N
MW282.38 g/mol
LogP3.86
Rot. Bonds1

About methyl 4-[2-(4-methylphenyl)ethynyl]bicyclo[2.2.2]octane-1-carboxylate

methyl 4-[2-(4-methylphenyl)ethynyl]bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 162402016) has the molecular formula C19H22O2 and a molecular weight of 282.38 g/mol. Its IUPAC name is methyl 4-[2-(4-methylphenyl)ethynyl]bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(4-methylphenyl)ethynyl]bicyclo[2.2.2]octane-1-carboxylate
PubChem CID162402016
Molecular FormulaC19H22O2
Molecular Weight282.38 g/mol
Exact Mass282.16
IUPAC Namemethyl 4-[2-(4-methylphenyl)ethynyl]bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(C#Cc3ccc(C)cc3)(CC1)CC2
InChIInChI=1S/C19H22O2/c1-15-3-5-16(6-4-15)7-8-18-9-12-19(13-10-18,14-11-18)17(20)21-2/h3-6H,9-14H2,1-2H3
InChIKeyJDCDEQGGRAIVOM-UHFFFAOYSA-N
XLogP3.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(4-methylphenyl)ethynyl]bicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of methyl 4-[2-(4-methylphenyl)ethynyl]bicyclo[2.2.2]octane-1-carboxylate (CID 162402016) is methyl 4-[2-(4-methylphenyl)ethynyl]bicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for methyl 4-[2-(4-methylphenyl)ethynyl]bicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for methyl 4-[2-(4-methylphenyl)ethynyl]bicyclo[2.2.2]octane-1-carboxylate is COC(=O)C12CCC(C#Cc3ccc(C)cc3)(CC1)CC2.
What is the InChIKey of methyl 4-[2-(4-methylphenyl)ethynyl]bicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is JDCDEQGGRAIVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O2/c1-15-3-5-16(6-4-15)7-8-18-9-12-19(13-10-18,14-11-18)17(20)21-2/h3-6H,9-14H2,1-2H3.
What are the key properties of methyl 4-[2-(4-methylphenyl)ethynyl]bicyclo[2.2.2]octane-1-carboxylate?
methyl 4-[2-(4-methylphenyl)ethynyl]bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 282.38 g/mol, XLogP of 3.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(4-methylphenyl)ethynyl]bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 162402016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).