4,4-dimethyl-2-(2-methyl-1,3-dioxolan-2-yl)cyclohex-2-en-1-one

C12H18O3 — CID 10798503

IUPAC4,4-dimethyl-2-(2-methyl-1,3-dioxolan-2-yl)cyclohex-2-en-1-one
SMILESCC1(C)C=C(C2(C)OCCO2)C(=O)CC1
InChIInChI=1S/C12H18O3/c1-11(2)5-4-10(13)9(8-11)12(3)14-6-7-15-12/h8H,4-7H2,1-3H3
InChIKeyGOOIALCLXOOORB-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.06
Rot. Bonds1

About 4,4-dimethyl-2-(2-methyl-1,3-dioxolan-2-yl)cyclohex-2-en-1-one

4,4-dimethyl-2-(2-methyl-1,3-dioxolan-2-yl)cyclohex-2-en-1-one (PubChem CID 10798503) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 4,4-dimethyl-2-(2-methyl-1,3-dioxolan-2-yl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name4,4-dimethyl-2-(2-methyl-1,3-dioxolan-2-yl)cyclohex-2-en-1-one
PubChem CID10798503
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name4,4-dimethyl-2-(2-methyl-1,3-dioxolan-2-yl)cyclohex-2-en-1-one
SMILESCC1(C)C=C(C2(C)OCCO2)C(=O)CC1
InChIInChI=1S/C12H18O3/c1-11(2)5-4-10(13)9(8-11)12(3)14-6-7-15-12/h8H,4-7H2,1-3H3
InChIKeyGOOIALCLXOOORB-UHFFFAOYSA-N
XLogP2.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-(2-methyl-1,3-dioxolan-2-yl)cyclohex-2-en-1-one?
The IUPAC name of 4,4-dimethyl-2-(2-methyl-1,3-dioxolan-2-yl)cyclohex-2-en-1-one (CID 10798503) is 4,4-dimethyl-2-(2-methyl-1,3-dioxolan-2-yl)cyclohex-2-en-1-one.
What is the SMILES notation for 4,4-dimethyl-2-(2-methyl-1,3-dioxolan-2-yl)cyclohex-2-en-1-one?
The canonical SMILES for 4,4-dimethyl-2-(2-methyl-1,3-dioxolan-2-yl)cyclohex-2-en-1-one is CC1(C)C=C(C2(C)OCCO2)C(=O)CC1.
What is the InChIKey of 4,4-dimethyl-2-(2-methyl-1,3-dioxolan-2-yl)cyclohex-2-en-1-one?
The InChIKey is GOOIALCLXOOORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-11(2)5-4-10(13)9(8-11)12(3)14-6-7-15-12/h8H,4-7H2,1-3H3.
What are the key properties of 4,4-dimethyl-2-(2-methyl-1,3-dioxolan-2-yl)cyclohex-2-en-1-one?
4,4-dimethyl-2-(2-methyl-1,3-dioxolan-2-yl)cyclohex-2-en-1-one has a molecular weight of 210.27 g/mol, XLogP of 2.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-(2-methyl-1,3-dioxolan-2-yl)cyclohex-2-en-1-one is sourced from PubChem (CID 10798503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).