(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate

C14H22O5 — CID 59566561

IUPAC(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC1CCC2OC(=O)OC2C1
InChIInChI=1S/C14H22O5/c1-4-14(2,3)12(15)17-8-9-5-6-10-11(7-9)19-13(16)18-10/h9-11H,4-8H2,1-3H3
InChIKeyRLNGUPIFSOLDDX-UHFFFAOYSA-N
MW270.32 g/mol
LogP2.67
Rot. Bonds4

About (2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate

(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate (PubChem CID 59566561) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is (2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate
PubChem CID59566561
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Name(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC1CCC2OC(=O)OC2C1
InChIInChI=1S/C14H22O5/c1-4-14(2,3)12(15)17-8-9-5-6-10-11(7-9)19-13(16)18-10/h9-11H,4-8H2,1-3H3
InChIKeyRLNGUPIFSOLDDX-UHFFFAOYSA-N
XLogP2.67
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate?
The IUPAC name of (2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate (CID 59566561) is (2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate.
What is the SMILES notation for (2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate?
The canonical SMILES for (2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC1CCC2OC(=O)OC2C1.
What is the InChIKey of (2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate?
The InChIKey is RLNGUPIFSOLDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O5/c1-4-14(2,3)12(15)17-8-9-5-6-10-11(7-9)19-13(16)18-10/h9-11H,4-8H2,1-3H3.
What are the key properties of (2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate?
(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate has a molecular weight of 270.32 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate is sourced from PubChem (CID 59566561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).