2-tert-butyl-2-(3,5-dimethylcyclohex-3-en-1-yl)-5-methyl-1,3-dioxane

C17H30O2 — CID 57041390

IUPAC2-tert-butyl-2-(3,5-dimethylcyclohex-3-en-1-yl)-5-methyl-1,3-dioxane
SMILESCC1=CC(C)CC(C2(C(C)(C)C)OCC(C)CO2)C1
InChIInChI=1S/C17H30O2/c1-12-7-13(2)9-15(8-12)17(16(4,5)6)18-10-14(3)11-19-17/h7,12,14-15H,8-11H2,1-6H3
InChIKeyCFPDRYMOMCETLU-UHFFFAOYSA-N
MW266.42 g/mol
LogP4.40
Rot. Bonds1

About 2-tert-butyl-2-(3,5-dimethylcyclohex-3-en-1-yl)-5-methyl-1,3-dioxane

2-tert-butyl-2-(3,5-dimethylcyclohex-3-en-1-yl)-5-methyl-1,3-dioxane (PubChem CID 57041390) has the molecular formula C17H30O2 and a molecular weight of 266.42 g/mol. Its IUPAC name is 2-tert-butyl-2-(3,5-dimethylcyclohex-3-en-1-yl)-5-methyl-1,3-dioxane.

Molecular Properties

Compound Name2-tert-butyl-2-(3,5-dimethylcyclohex-3-en-1-yl)-5-methyl-1,3-dioxane
PubChem CID57041390
Molecular FormulaC17H30O2
Molecular Weight266.42 g/mol
Exact Mass266.22
IUPAC Name2-tert-butyl-2-(3,5-dimethylcyclohex-3-en-1-yl)-5-methyl-1,3-dioxane
SMILESCC1=CC(C)CC(C2(C(C)(C)C)OCC(C)CO2)C1
InChIInChI=1S/C17H30O2/c1-12-7-13(2)9-15(8-12)17(16(4,5)6)18-10-14(3)11-19-17/h7,12,14-15H,8-11H2,1-6H3
InChIKeyCFPDRYMOMCETLU-UHFFFAOYSA-N
XLogP4.40
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.42
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-Dioxane, 2-(2,4-dimethyl-3-cyclohexen-1-yl)-5-methyl-5-(1-methylpropyl)-
CID 16070752
2,4-Dioxaspiro(5.5)undec-8-ene, 3-ethyl-8,11(or 9,11)-dimethyl-
CID 172844
5-Sec-butyl-2-(4,6-dimethylcyclohex-3-en-1-yl)-5-methyl-1,3-dioxane
CID 139415167
1,3-Dioxane, 2-[(1R,2R)-2,4-dimethyl-3-cyclohexen1-yl]-5-methyl-5-(1-methylpropyl)-, cis-
CID 165363669
1,3-Dioxane, 2-[(1S,2S)-2,4-dimethyl-3-cyclohexen1-yl]-5-methyl-5-(1-methylpropyl)-, cis-
CID 165363673
1,3-Dioxane, 2-[(1S,2R)-2,4-dimethyl-3-cyclohexen1-yl]-5-methyl-5-(1-methylpropyl)-, cis-
CID 165363674
1,3-Dioxane, 2-[(1R,2S)-2,4-dimethyl-3-cyclohexen1-yl]-5-methyl-5-(1-methylpropyl)-, cis-
CID 165363675
3-Isopropyl-9-methyl-2,4-dioxaspiro[5.5]undec-8-ene
CID 764102
5-Methyl-2-(2,4,6-trimethylcyclohex-3-en-1-yl)-1,3-dioxane
CID 3115171
4-Methyl-2-(2,4,6-trimethyl-3-cyclohexenyl)-1,3-dioxane
CID 3115172
4,4,6-Trimethyl-2-(2,4,6-trimethylcyclohex-3-en-1-yl)-1,3-dioxane
CID 3115173
7,9,11-Trimethyl-3-(2-methylpropyl)-2,4-dioxaspiro[5.5]undec-8-ene
CID 3772919

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-2-(3,5-dimethylcyclohex-3-en-1-yl)-5-methyl-1,3-dioxane?
The IUPAC name of 2-tert-butyl-2-(3,5-dimethylcyclohex-3-en-1-yl)-5-methyl-1,3-dioxane (CID 57041390) is 2-tert-butyl-2-(3,5-dimethylcyclohex-3-en-1-yl)-5-methyl-1,3-dioxane.
What is the SMILES notation for 2-tert-butyl-2-(3,5-dimethylcyclohex-3-en-1-yl)-5-methyl-1,3-dioxane?
The canonical SMILES for 2-tert-butyl-2-(3,5-dimethylcyclohex-3-en-1-yl)-5-methyl-1,3-dioxane is CC1=CC(C)CC(C2(C(C)(C)C)OCC(C)CO2)C1.
What is the InChIKey of 2-tert-butyl-2-(3,5-dimethylcyclohex-3-en-1-yl)-5-methyl-1,3-dioxane?
The InChIKey is CFPDRYMOMCETLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O2/c1-12-7-13(2)9-15(8-12)17(16(4,5)6)18-10-14(3)11-19-17/h7,12,14-15H,8-11H2,1-6H3.
What are the key properties of 2-tert-butyl-2-(3,5-dimethylcyclohex-3-en-1-yl)-5-methyl-1,3-dioxane?
2-tert-butyl-2-(3,5-dimethylcyclohex-3-en-1-yl)-5-methyl-1,3-dioxane has a molecular weight of 266.42 g/mol, XLogP of 4.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-2-(3,5-dimethylcyclohex-3-en-1-yl)-5-methyl-1,3-dioxane is sourced from PubChem (CID 57041390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).