3-(5,5-dimethyl-1,3-dioxan-2-yl)-5-ethenyl-2,4,4-trimethylcyclohex-2-en-1-one

C17H26O3 — CID 11129628

IUPAC3-(5,5-dimethyl-1,3-dioxan-2-yl)-5-ethenyl-2,4,4-trimethylcyclohex-2-en-1-one
SMILESC=CC1CC(=O)C(C)=C(C2OCC(C)(C)CO2)C1(C)C
InChIInChI=1S/C17H26O3/c1-7-12-8-13(18)11(2)14(17(12,5)6)15-19-9-16(3,4)10-20-15/h7,12,15H,1,8-10H2,2-6H3
InChIKeyQKYBTVVONVTGGU-UHFFFAOYSA-N
MW278.39 g/mol
LogP3.50
Rot. Bonds2

About 3-(5,5-dimethyl-1,3-dioxan-2-yl)-5-ethenyl-2,4,4-trimethylcyclohex-2-en-1-one

3-(5,5-dimethyl-1,3-dioxan-2-yl)-5-ethenyl-2,4,4-trimethylcyclohex-2-en-1-one (PubChem CID 11129628) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is 3-(5,5-dimethyl-1,3-dioxan-2-yl)-5-ethenyl-2,4,4-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(5,5-dimethyl-1,3-dioxan-2-yl)-5-ethenyl-2,4,4-trimethylcyclohex-2-en-1-one
PubChem CID11129628
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name3-(5,5-dimethyl-1,3-dioxan-2-yl)-5-ethenyl-2,4,4-trimethylcyclohex-2-en-1-one
SMILESC=CC1CC(=O)C(C)=C(C2OCC(C)(C)CO2)C1(C)C
InChIInChI=1S/C17H26O3/c1-7-12-8-13(18)11(2)14(17(12,5)6)15-19-9-16(3,4)10-20-15/h7,12,15H,1,8-10H2,2-6H3
InChIKeyQKYBTVVONVTGGU-UHFFFAOYSA-N
XLogP3.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-(5,5-dimethyl-1,3-dioxan-2-yl)-5-ethenyl-2,4,4-trimethylcyclohex-2-en-1-one?
The IUPAC name of 3-(5,5-dimethyl-1,3-dioxan-2-yl)-5-ethenyl-2,4,4-trimethylcyclohex-2-en-1-one (CID 11129628) is 3-(5,5-dimethyl-1,3-dioxan-2-yl)-5-ethenyl-2,4,4-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-(5,5-dimethyl-1,3-dioxan-2-yl)-5-ethenyl-2,4,4-trimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-(5,5-dimethyl-1,3-dioxan-2-yl)-5-ethenyl-2,4,4-trimethylcyclohex-2-en-1-one is C=CC1CC(=O)C(C)=C(C2OCC(C)(C)CO2)C1(C)C.
What is the InChIKey of 3-(5,5-dimethyl-1,3-dioxan-2-yl)-5-ethenyl-2,4,4-trimethylcyclohex-2-en-1-one?
The InChIKey is QKYBTVVONVTGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-7-12-8-13(18)11(2)14(17(12,5)6)15-19-9-16(3,4)10-20-15/h7,12,15H,1,8-10H2,2-6H3.
What are the key properties of 3-(5,5-dimethyl-1,3-dioxan-2-yl)-5-ethenyl-2,4,4-trimethylcyclohex-2-en-1-one?
3-(5,5-dimethyl-1,3-dioxan-2-yl)-5-ethenyl-2,4,4-trimethylcyclohex-2-en-1-one has a molecular weight of 278.39 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,5-dimethyl-1,3-dioxan-2-yl)-5-ethenyl-2,4,4-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 11129628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).