3-tert-butyl-9,9-dimethyl-7,8,12-trioxaspiro[5.6]dodecane

C15H28O3 — CID 101355186

IUPAC3-tert-butyl-9,9-dimethyl-7,8,12-trioxaspiro[5.6]dodecane
SMILESCC1(C)CCOC2(CCC(C(C)(C)C)CC2)OO1
InChIInChI=1S/C15H28O3/c1-13(2,3)12-6-8-15(9-7-12)16-11-10-14(4,5)17-18-15/h12H,6-11H2,1-5H3
InChIKeyQAURPBVNNOTXNS-UHFFFAOYSA-N
MW256.39 g/mol
LogP4.07
Rot. Bonds

About 3-tert-butyl-9,9-dimethyl-7,8,12-trioxaspiro[5.6]dodecane

3-tert-butyl-9,9-dimethyl-7,8,12-trioxaspiro[5.6]dodecane (PubChem CID 101355186) has the molecular formula C15H28O3 and a molecular weight of 256.39 g/mol. Its IUPAC name is 3-tert-butyl-9,9-dimethyl-7,8,12-trioxaspiro[5.6]dodecane.

Molecular Properties

Compound Name3-tert-butyl-9,9-dimethyl-7,8,12-trioxaspiro[5.6]dodecane
PubChem CID101355186
Molecular FormulaC15H28O3
Molecular Weight256.39 g/mol
Exact Mass256.20
IUPAC Name3-tert-butyl-9,9-dimethyl-7,8,12-trioxaspiro[5.6]dodecane
SMILESCC1(C)CCOC2(CCC(C(C)(C)C)CC2)OO1
InChIInChI=1S/C15H28O3/c1-13(2,3)12-6-8-15(9-7-12)16-11-10-14(4,5)17-18-15/h12H,6-11H2,1-5H3
InChIKeyQAURPBVNNOTXNS-UHFFFAOYSA-N
XLogP4.07
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

3-tert-butyl-9,9,12,12-tetramethyl-7,8,13,14-tetraoxa-9,12-disilaspiro[5.8]tetradecane
CID 122183191
2-tert-butyl-5,8-dioxaspiro[3.4]octane
CID 138672396
(7R)-7-tert-butyl-1,4-dioxaspiro[4.5]decane
CID 93482217
bis(3-tert-butyl-7,8,15,16-tetraoxadispiro[5.2.59.26]hexadecan-12-yl) methyl phosphate
CID 171402334
(2S)-6-tert-butyl-2-methyl-1-oxaspiro[2.5]octane
CID 138978099
7-(4-tert-butylpiperidin-1-yl)-1,4-dioxaspiro[4.5]decan-8-amine
CID 62090199
4-tert-butyl-1,1-dichlorocyclohexane
CID 10867528
2-tert-butyl-8,11-dioxadispiro[3.2.47.24]tridecane
CID 171768926
7,8-ditert-butyl-1,4-dioxaspiro[4.5]decane
CID 20747800
1-(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)-N,N-dimethylmethanamine
CID 142064985
N-(4-tert-butyl-1-methylcyclohexyl)methanimine
CID 91483297
7-tert-butylspiro[3.5]nonane
CID 123908402

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-9,9-dimethyl-7,8,12-trioxaspiro[5.6]dodecane?
The IUPAC name of 3-tert-butyl-9,9-dimethyl-7,8,12-trioxaspiro[5.6]dodecane (CID 101355186) is 3-tert-butyl-9,9-dimethyl-7,8,12-trioxaspiro[5.6]dodecane.
What is the SMILES notation for 3-tert-butyl-9,9-dimethyl-7,8,12-trioxaspiro[5.6]dodecane?
The canonical SMILES for 3-tert-butyl-9,9-dimethyl-7,8,12-trioxaspiro[5.6]dodecane is CC1(C)CCOC2(CCC(C(C)(C)C)CC2)OO1.
What is the InChIKey of 3-tert-butyl-9,9-dimethyl-7,8,12-trioxaspiro[5.6]dodecane?
The InChIKey is QAURPBVNNOTXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O3/c1-13(2,3)12-6-8-15(9-7-12)16-11-10-14(4,5)17-18-15/h12H,6-11H2,1-5H3.
What are the key properties of 3-tert-butyl-9,9-dimethyl-7,8,12-trioxaspiro[5.6]dodecane?
3-tert-butyl-9,9-dimethyl-7,8,12-trioxaspiro[5.6]dodecane has a molecular weight of 256.39 g/mol, XLogP of 4.07, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-9,9-dimethyl-7,8,12-trioxaspiro[5.6]dodecane is sourced from PubChem (CID 101355186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).