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

C20H34O4 — CID 70958148

IUPAC(2-cyclopentyl-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC1CCC2OC(C)(C3CCCC3)OC2C1
InChIInChI=1S/C20H34O4/c1-5-19(2,3)18(21)22-13-14-10-11-16-17(12-14)24-20(4,23-16)15-8-6-7-9-15/h14-17H,5-13H2,1-4H3
InChIKeyWPEHMSGZJIMSKP-UHFFFAOYSA-N
MW338.49 g/mol
LogP4.46
Rot. Bonds5

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

(2-cyclopentyl-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate (PubChem CID 70958148) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is (2-cyclopentyl-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(2-cyclopentyl-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate
PubChem CID70958148
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name(2-cyclopentyl-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC1CCC2OC(C)(C3CCCC3)OC2C1
InChIInChI=1S/C20H34O4/c1-5-19(2,3)18(21)22-13-14-10-11-16-17(12-14)24-20(4,23-16)15-8-6-7-9-15/h14-17H,5-13H2,1-4H3
InChIKeyWPEHMSGZJIMSKP-UHFFFAOYSA-N
XLogP4.46
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[3-(1,1,1,3,3,3-Hexafluoropropan-2-yloxy)propyl]-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]methyl 2-tert-butyl-2-methylpentanoate
CID 123726816
[2-[3-(1,1,1,3,3,3-Hexafluoropropan-2-yloxy)propyl]-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]methyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 123745162
(2-Oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2-methyl-2-(2,2,2-trifluoroethoxymethyl)butanoate
CID 167620947
(2-Oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate
CID 59566561
Spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-ylmethyl 2,2-dimethylbutanoate
CID 70957971
Spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclopentane]-5-ylmethyl 2,2-dimethylbutanoate
CID 70958100
[2-Methyl-2-(2-methylpropyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]methyl 2,2-dimethylbutanoate
CID 70958101
(2-Methyl-2-propyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate
CID 70958102
(2,2-Dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate
CID 70958166
[5-(1-Methoxy-2-methylpropoxy)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl 2,2-dimethylbutanoate
CID 89381470
(2-Ethyl-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate
CID 117731484
(2-Cyclohexyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 123451938

Frequently Asked Questions

What is the IUPAC name of (2-cyclopentyl-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate?
The IUPAC name of (2-cyclopentyl-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate (CID 70958148) is (2-cyclopentyl-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate.
What is the SMILES notation for (2-cyclopentyl-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate?
The canonical SMILES for (2-cyclopentyl-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC1CCC2OC(C)(C3CCCC3)OC2C1.
What is the InChIKey of (2-cyclopentyl-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate?
The InChIKey is WPEHMSGZJIMSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O4/c1-5-19(2,3)18(21)22-13-14-10-11-16-17(12-14)24-20(4,23-16)15-8-6-7-9-15/h14-17H,5-13H2,1-4H3.
What are the key properties of (2-cyclopentyl-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate?
(2-cyclopentyl-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate has a molecular weight of 338.49 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclopentyl-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate is sourced from PubChem (CID 70958148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).