5-tert-butyl-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole

C13H24O2 — CID 135209925

IUPAC5-tert-butyl-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole
SMILESCC1(C)OC2CCC(C(C)(C)C)CC2O1
InChIInChI=1S/C13H24O2/c1-12(2,3)9-6-7-10-11(8-9)15-13(4,5)14-10/h9-11H,6-8H2,1-5H3
InChIKeyOJONJTJDFVNXEA-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.35
Rot. Bonds

About 5-tert-butyl-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole

5-tert-butyl-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole (PubChem CID 135209925) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is 5-tert-butyl-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole.

Molecular Properties

Compound Name5-tert-butyl-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole
PubChem CID135209925
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name5-tert-butyl-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole
SMILESCC1(C)OC2CCC(C(C)(C)C)CC2O1
InChIInChI=1S/C13H24O2/c1-12(2,3)9-6-7-10-11(8-9)15-13(4,5)14-10/h9-11H,6-8H2,1-5H3
InChIKeyOJONJTJDFVNXEA-UHFFFAOYSA-N
XLogP3.35
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7-(1,1-Dimethylethyl)-1,4-dioxaspiro(4.5)decane
CID 56841677
1,4-Dioxaspiro[4.5]decane, 8-(1,1-dimethylethyl)-
CID 75208
1,4-Dioxaspiro(4.5)decane, 8-(1,1-dimethylethyl)-2-methyl-
CID 112488
8-(1,1-Dimethylethyl)-2,3-dimethyl-1,4-dioxaspiro[4.5]decane
CID 6454394
2,9-Dimethyl-6-(1-methylethyl)-1,4-dioxaspiro[4.5]decane
CID 118113
7-Propan-2-yl-1,4-dioxaspiro[4.5]decane
CID 13867895
4-Methyl-6-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole
CID 140439401
6-t-Butyl-1,4-dioxa-spiro[4,5]decane
CID 129694022
2,7,7,9-Tetramethyl-1,4-dioxaspiro[4.5]decane
CID 44149094
8-(1,1-Dimethylpropyl)-2-methyl-1,4-dioxaspiro(4.5)decane
CID 44152583
2,2-Difluoro-5-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole
CID 148641804
7-Ethyl-8-(fluoromethyl)-8-methyl-1,4-dioxaspiro[4.5]decane
CID 176672018

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole?
The IUPAC name of 5-tert-butyl-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole (CID 135209925) is 5-tert-butyl-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole.
What is the SMILES notation for 5-tert-butyl-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole?
The canonical SMILES for 5-tert-butyl-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole is CC1(C)OC2CCC(C(C)(C)C)CC2O1.
What is the InChIKey of 5-tert-butyl-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole?
The InChIKey is OJONJTJDFVNXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-12(2,3)9-6-7-10-11(8-9)15-13(4,5)14-10/h9-11H,6-8H2,1-5H3.
What are the key properties of 5-tert-butyl-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole?
5-tert-butyl-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole has a molecular weight of 212.33 g/mol, XLogP of 3.35, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole is sourced from PubChem (CID 135209925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).