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

C19H34O4 — CID 70958101

IUPAC[2-methyl-2-(2-methylpropyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC1CCC2OC(C)(CC(C)C)OC2C1
InChIInChI=1S/C19H34O4/c1-7-18(4,5)17(20)21-12-14-8-9-15-16(10-14)23-19(6,22-15)11-13(2)3/h13-16H,7-12H2,1-6H3
InChIKeyKTFHYMORHDCBJV-UHFFFAOYSA-N
MW326.48 g/mol
LogP4.31
Rot. Bonds6

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

[2-methyl-2-(2-methylpropyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]methyl 2,2-dimethylbutanoate (PubChem CID 70958101) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is [2-methyl-2-(2-methylpropyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]methyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[2-methyl-2-(2-methylpropyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]methyl 2,2-dimethylbutanoate
PubChem CID70958101
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Name[2-methyl-2-(2-methylpropyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC1CCC2OC(C)(CC(C)C)OC2C1
InChIInChI=1S/C19H34O4/c1-7-18(4,5)17(20)21-12-14-8-9-15-16(10-14)23-19(6,22-15)11-13(2)3/h13-16H,7-12H2,1-6H3
InChIKeyKTFHYMORHDCBJV-UHFFFAOYSA-N
XLogP4.31
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-methyl-2-(2-methylpropyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]methyl 2,2-dimethylbutanoate with MolForge

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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
8,8-Dimethyl-7,9-dioxabicyclo[4.3.0]nonane-3-carboxylicacid, methyl ester
CID 536411
2-Methylpropyl 2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate
CID 57601544
2-Ethylpentyl 4'-methylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-oxane]-5-carboxylate
CID 58792591
(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-propyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate
CID 70958102
(2-Cyclopentyl-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate
CID 70958148
(2,2-Dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate
CID 70958166

Frequently Asked Questions

What is the IUPAC name of [2-methyl-2-(2-methylpropyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]methyl 2,2-dimethylbutanoate?
The IUPAC name of [2-methyl-2-(2-methylpropyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]methyl 2,2-dimethylbutanoate (CID 70958101) is [2-methyl-2-(2-methylpropyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]methyl 2,2-dimethylbutanoate.
What is the SMILES notation for [2-methyl-2-(2-methylpropyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]methyl 2,2-dimethylbutanoate?
The canonical SMILES for [2-methyl-2-(2-methylpropyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]methyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC1CCC2OC(C)(CC(C)C)OC2C1.
What is the InChIKey of [2-methyl-2-(2-methylpropyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]methyl 2,2-dimethylbutanoate?
The InChIKey is KTFHYMORHDCBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O4/c1-7-18(4,5)17(20)21-12-14-8-9-15-16(10-14)23-19(6,22-15)11-13(2)3/h13-16H,7-12H2,1-6H3.
What are the key properties of [2-methyl-2-(2-methylpropyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]methyl 2,2-dimethylbutanoate?
[2-methyl-2-(2-methylpropyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]methyl 2,2-dimethylbutanoate has a molecular weight of 326.48 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-2-(2-methylpropyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]methyl 2,2-dimethylbutanoate is sourced from PubChem (CID 70958101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).