methyl 2-(4-formyl-2-oxabicyclo[2.2.2]octan-1-yl)benzoate

C16H18O4 — CID 175987546

IUPACmethyl 2-(4-formyl-2-oxabicyclo[2.2.2]octan-1-yl)benzoate
SMILESCOC(=O)c1ccccc1C12CCC(C=O)(CC1)CO2
InChIInChI=1S/C16H18O4/c1-19-14(18)12-4-2-3-5-13(12)16-8-6-15(10-17,7-9-16)11-20-16/h2-5,10H,6-9,11H2,1H3
InChIKeyWBLUDKXLICEANR-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.46
Rot. Bonds3

About methyl 2-(4-formyl-2-oxabicyclo[2.2.2]octan-1-yl)benzoate

methyl 2-(4-formyl-2-oxabicyclo[2.2.2]octan-1-yl)benzoate (PubChem CID 175987546) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is methyl 2-(4-formyl-2-oxabicyclo[2.2.2]octan-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-(4-formyl-2-oxabicyclo[2.2.2]octan-1-yl)benzoate
PubChem CID175987546
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Namemethyl 2-(4-formyl-2-oxabicyclo[2.2.2]octan-1-yl)benzoate
SMILESCOC(=O)c1ccccc1C12CCC(C=O)(CC1)CO2
InChIInChI=1S/C16H18O4/c1-19-14(18)12-4-2-3-5-13(12)16-8-6-15(10-17,7-9-16)11-20-16/h2-5,10H,6-9,11H2,1H3
InChIKeyWBLUDKXLICEANR-UHFFFAOYSA-N
XLogP2.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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bis(2-methoxycarbonylphenyl)methylsulfanium
CID 18471242

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-formyl-2-oxabicyclo[2.2.2]octan-1-yl)benzoate?
The IUPAC name of methyl 2-(4-formyl-2-oxabicyclo[2.2.2]octan-1-yl)benzoate (CID 175987546) is methyl 2-(4-formyl-2-oxabicyclo[2.2.2]octan-1-yl)benzoate.
What is the SMILES notation for methyl 2-(4-formyl-2-oxabicyclo[2.2.2]octan-1-yl)benzoate?
The canonical SMILES for methyl 2-(4-formyl-2-oxabicyclo[2.2.2]octan-1-yl)benzoate is COC(=O)c1ccccc1C12CCC(C=O)(CC1)CO2.
What is the InChIKey of methyl 2-(4-formyl-2-oxabicyclo[2.2.2]octan-1-yl)benzoate?
The InChIKey is WBLUDKXLICEANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4/c1-19-14(18)12-4-2-3-5-13(12)16-8-6-15(10-17,7-9-16)11-20-16/h2-5,10H,6-9,11H2,1H3.
What are the key properties of methyl 2-(4-formyl-2-oxabicyclo[2.2.2]octan-1-yl)benzoate?
methyl 2-(4-formyl-2-oxabicyclo[2.2.2]octan-1-yl)benzoate has a molecular weight of 274.32 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-formyl-2-oxabicyclo[2.2.2]octan-1-yl)benzoate is sourced from PubChem (CID 175987546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).