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

C15H24O3 — CID 11043248

IUPAC3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,4,4-trimethylcyclohex-2-en-1-one
SMILESCC1=C(C2OCC(C)(C)CO2)C(C)(C)CCC1=O
InChIInChI=1S/C15H24O3/c1-10-11(16)6-7-15(4,5)12(10)13-17-8-14(2,3)9-18-13/h13H,6-9H2,1-5H3
InChIKeyVDZJSTUIRCBZQY-UHFFFAOYSA-N
MW252.35 g/mol
LogP3.09
Rot. Bonds1

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

3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,4,4-trimethylcyclohex-2-en-1-one (PubChem CID 11043248) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,4,4-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,4,4-trimethylcyclohex-2-en-1-one
PubChem CID11043248
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,4,4-trimethylcyclohex-2-en-1-one
SMILESCC1=C(C2OCC(C)(C)CO2)C(C)(C)CCC1=O
InChIInChI=1S/C15H24O3/c1-10-11(16)6-7-15(4,5)12(10)13-17-8-14(2,3)9-18-13/h13H,6-9H2,1-5H3
InChIKeyVDZJSTUIRCBZQY-UHFFFAOYSA-N
XLogP3.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,4,4-trimethylcyclohex-2-en-1-one?
The IUPAC name of 3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,4,4-trimethylcyclohex-2-en-1-one (CID 11043248) is 3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,4,4-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,4,4-trimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,4,4-trimethylcyclohex-2-en-1-one is CC1=C(C2OCC(C)(C)CO2)C(C)(C)CCC1=O.
What is the InChIKey of 3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,4,4-trimethylcyclohex-2-en-1-one?
The InChIKey is VDZJSTUIRCBZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-10-11(16)6-7-15(4,5)12(10)13-17-8-14(2,3)9-18-13/h13H,6-9H2,1-5H3.
What are the key properties of 3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,4,4-trimethylcyclohex-2-en-1-one?
3-(5,5-dimethyl-1,3-dioxan-2-yl)-2,4,4-trimethylcyclohex-2-en-1-one has a molecular weight of 252.35 g/mol, XLogP of 3.09, 1 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)-2,4,4-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 11043248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).