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

C16H28O4 — CID 70958166

IUPAC(2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC1CCC2OC(C)(C)OC2C1
InChIInChI=1S/C16H28O4/c1-6-15(2,3)14(17)18-10-11-7-8-12-13(9-11)20-16(4,5)19-12/h11-13H,6-10H2,1-5H3
InChIKeyOPUWDFDTQRHTQX-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.29
Rot. Bonds4

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

(2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate (PubChem CID 70958166) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is (2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate
PubChem CID70958166
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name(2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC1CCC2OC(C)(C)OC2C1
InChIInChI=1S/C16H28O4/c1-6-15(2,3)14(17)18-10-11-7-8-12-13(9-11)20-16(4,5)19-12/h11-13H,6-10H2,1-5H3
InChIKeyOPUWDFDTQRHTQX-UHFFFAOYSA-N
XLogP3.29
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate?
The IUPAC name of (2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate (CID 70958166) is (2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate.
What is the SMILES notation for (2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate?
The canonical SMILES for (2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC1CCC2OC(C)(C)OC2C1.
What is the InChIKey of (2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate?
The InChIKey is OPUWDFDTQRHTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4/c1-6-15(2,3)14(17)18-10-11-7-8-12-13(9-11)20-16(4,5)19-12/h11-13H,6-10H2,1-5H3.
What are the key properties of (2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate?
(2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate has a molecular weight of 284.40 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate is sourced from PubChem (CID 70958166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).