[5-(1-methoxy-2-methylpropoxy)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl 2,2-dimethylbutanoate

C18H32O5 — CID 89381470

IUPAC[5-(1-methoxy-2-methylpropoxy)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC1CC2OC1CC2OC(OC)C(C)C
InChIInChI=1S/C18H32O5/c1-7-18(4,5)17(19)21-10-12-8-14-15(9-13(12)22-14)23-16(20-6)11(2)3/h11-16H,7-10H2,1-6H3
InChIKeyFRYTVWHWWNJIFT-UHFFFAOYSA-N
MW328.45 g/mol
LogP3.16
Rot. Bonds8

About [5-(1-methoxy-2-methylpropoxy)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl 2,2-dimethylbutanoate

[5-(1-methoxy-2-methylpropoxy)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl 2,2-dimethylbutanoate (PubChem CID 89381470) has the molecular formula C18H32O5 and a molecular weight of 328.45 g/mol. Its IUPAC name is [5-(1-methoxy-2-methylpropoxy)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[5-(1-methoxy-2-methylpropoxy)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl 2,2-dimethylbutanoate
PubChem CID89381470
Molecular FormulaC18H32O5
Molecular Weight328.45 g/mol
Exact Mass328.22
IUPAC Name[5-(1-methoxy-2-methylpropoxy)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC1CC2OC1CC2OC(OC)C(C)C
InChIInChI=1S/C18H32O5/c1-7-18(4,5)17(19)21-10-12-8-14-15(9-13(12)22-14)23-16(20-6)11(2)3/h11-16H,7-10H2,1-6H3
InChIKeyFRYTVWHWWNJIFT-UHFFFAOYSA-N
XLogP3.16
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(1-methoxy-2-methylpropoxy)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl 2,2-dimethylbutanoate?
The IUPAC name of [5-(1-methoxy-2-methylpropoxy)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl 2,2-dimethylbutanoate (CID 89381470) is [5-(1-methoxy-2-methylpropoxy)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl 2,2-dimethylbutanoate.
What is the SMILES notation for [5-(1-methoxy-2-methylpropoxy)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl 2,2-dimethylbutanoate?
The canonical SMILES for [5-(1-methoxy-2-methylpropoxy)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC1CC2OC1CC2OC(OC)C(C)C.
What is the InChIKey of [5-(1-methoxy-2-methylpropoxy)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl 2,2-dimethylbutanoate?
The InChIKey is FRYTVWHWWNJIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O5/c1-7-18(4,5)17(19)21-10-12-8-14-15(9-13(12)22-14)23-16(20-6)11(2)3/h11-16H,7-10H2,1-6H3.
What are the key properties of [5-(1-methoxy-2-methylpropoxy)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl 2,2-dimethylbutanoate?
[5-(1-methoxy-2-methylpropoxy)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl 2,2-dimethylbutanoate has a molecular weight of 328.45 g/mol, XLogP of 3.16, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1-methoxy-2-methylpropoxy)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl 2,2-dimethylbutanoate is sourced from PubChem (CID 89381470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).