1-(4-chlorophenyl)-3-methyl-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane

C15H19ClO3 — CID 19904393

IUPAC1-(4-chlorophenyl)-3-methyl-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane
SMILESCCCC12COC(c3ccc(Cl)cc3)(OC1)OC2C
InChIInChI=1S/C15H19ClO3/c1-3-8-14-9-17-15(18-10-14,19-11(14)2)12-4-6-13(16)7-5-12/h4-7,11H,3,8-10H2,1-2H3
InChIKeyMCJLQKXCZVYUDB-UHFFFAOYSA-N
MW282.77 g/mol
LogP3.70
Rot. Bonds3

About 1-(4-chlorophenyl)-3-methyl-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane

1-(4-chlorophenyl)-3-methyl-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane (PubChem CID 19904393) has the molecular formula C15H19ClO3 and a molecular weight of 282.77 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-methyl-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-methyl-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane
PubChem CID19904393
Molecular FormulaC15H19ClO3
Molecular Weight282.77 g/mol
Exact Mass282.10
IUPAC Name1-(4-chlorophenyl)-3-methyl-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane
SMILESCCCC12COC(c3ccc(Cl)cc3)(OC1)OC2C
InChIInChI=1S/C15H19ClO3/c1-3-8-14-9-17-15(18-10-14,19-11(14)2)12-4-6-13(16)7-5-12/h4-7,11H,3,8-10H2,1-2H3
InChIKeyMCJLQKXCZVYUDB-UHFFFAOYSA-N
XLogP3.70
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-methyl-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane?
The IUPAC name of 1-(4-chlorophenyl)-3-methyl-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane (CID 19904393) is 1-(4-chlorophenyl)-3-methyl-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane.
What is the SMILES notation for 1-(4-chlorophenyl)-3-methyl-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane?
The canonical SMILES for 1-(4-chlorophenyl)-3-methyl-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane is CCCC12COC(c3ccc(Cl)cc3)(OC1)OC2C.
What is the InChIKey of 1-(4-chlorophenyl)-3-methyl-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane?
The InChIKey is MCJLQKXCZVYUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClO3/c1-3-8-14-9-17-15(18-10-14,19-11(14)2)12-4-6-13(16)7-5-12/h4-7,11H,3,8-10H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-3-methyl-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane?
1-(4-chlorophenyl)-3-methyl-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane has a molecular weight of 282.77 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-methyl-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane is sourced from PubChem (CID 19904393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).