5,5-dimethyl-2-[2-(4-methylcyclohex-3-en-1-yl)propyl]-1,3-dioxane

C16H28O2 — CID 11253781

IUPAC5,5-dimethyl-2-[2-(4-methylcyclohex-3-en-1-yl)propyl]-1,3-dioxane
SMILESCC1=CCC(C(C)CC2OCC(C)(C)CO2)CC1
InChIInChI=1S/C16H28O2/c1-12-5-7-14(8-6-12)13(2)9-15-17-10-16(3,4)11-18-15/h5,13-15H,6-11H2,1-4H3
InChIKeyXQXHMOAUUHSXEI-UHFFFAOYSA-N
MW252.40 g/mol
LogP4.16
Rot. Bonds3

About 5,5-dimethyl-2-[2-(4-methylcyclohex-3-en-1-yl)propyl]-1,3-dioxane

5,5-dimethyl-2-[2-(4-methylcyclohex-3-en-1-yl)propyl]-1,3-dioxane (PubChem CID 11253781) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 5,5-dimethyl-2-[2-(4-methylcyclohex-3-en-1-yl)propyl]-1,3-dioxane.

Molecular Properties

Compound Name5,5-dimethyl-2-[2-(4-methylcyclohex-3-en-1-yl)propyl]-1,3-dioxane
PubChem CID11253781
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name5,5-dimethyl-2-[2-(4-methylcyclohex-3-en-1-yl)propyl]-1,3-dioxane
SMILESCC1=CCC(C(C)CC2OCC(C)(C)CO2)CC1
InChIInChI=1S/C16H28O2/c1-12-5-7-14(8-6-12)13(2)9-15-17-10-16(3,4)11-18-15/h5,13-15H,6-11H2,1-4H3
InChIKeyXQXHMOAUUHSXEI-UHFFFAOYSA-N
XLogP4.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-[2-(4-methylcyclohex-3-en-1-yl)propyl]-1,3-dioxane?
The IUPAC name of 5,5-dimethyl-2-[2-(4-methylcyclohex-3-en-1-yl)propyl]-1,3-dioxane (CID 11253781) is 5,5-dimethyl-2-[2-(4-methylcyclohex-3-en-1-yl)propyl]-1,3-dioxane.
What is the SMILES notation for 5,5-dimethyl-2-[2-(4-methylcyclohex-3-en-1-yl)propyl]-1,3-dioxane?
The canonical SMILES for 5,5-dimethyl-2-[2-(4-methylcyclohex-3-en-1-yl)propyl]-1,3-dioxane is CC1=CCC(C(C)CC2OCC(C)(C)CO2)CC1.
What is the InChIKey of 5,5-dimethyl-2-[2-(4-methylcyclohex-3-en-1-yl)propyl]-1,3-dioxane?
The InChIKey is XQXHMOAUUHSXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2/c1-12-5-7-14(8-6-12)13(2)9-15-17-10-16(3,4)11-18-15/h5,13-15H,6-11H2,1-4H3.
What are the key properties of 5,5-dimethyl-2-[2-(4-methylcyclohex-3-en-1-yl)propyl]-1,3-dioxane?
5,5-dimethyl-2-[2-(4-methylcyclohex-3-en-1-yl)propyl]-1,3-dioxane has a molecular weight of 252.40 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-[2-(4-methylcyclohex-3-en-1-yl)propyl]-1,3-dioxane is sourced from PubChem (CID 11253781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).