2-(2,6-diethyl-4-methylphenyl)-5-(1,3-dioxan-2-ylmethyl)-3-hydroxycyclohex-2-en-1-one

C22H30O4 — CID 58079309

IUPAC2-(2,6-diethyl-4-methylphenyl)-5-(1,3-dioxan-2-ylmethyl)-3-hydroxycyclohex-2-en-1-one
SMILESCCc1cc(C)cc(CC)c1C1=C(O)CC(CC2OCCCO2)CC1=O
InChIInChI=1S/C22H30O4/c1-4-16-9-14(3)10-17(5-2)21(16)22-18(23)11-15(12-19(22)24)13-20-25-7-6-8-26-20/h9-10,15,20,23H,4-8,11-13H2,1-3H3
InChIKeyCDELIWGXZNXVAX-UHFFFAOYSA-N
MW358.48 g/mol
LogP4.52
Rot. Bonds5

About 2-(2,6-diethyl-4-methylphenyl)-5-(1,3-dioxan-2-ylmethyl)-3-hydroxycyclohex-2-en-1-one

2-(2,6-diethyl-4-methylphenyl)-5-(1,3-dioxan-2-ylmethyl)-3-hydroxycyclohex-2-en-1-one (PubChem CID 58079309) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is 2-(2,6-diethyl-4-methylphenyl)-5-(1,3-dioxan-2-ylmethyl)-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(2,6-diethyl-4-methylphenyl)-5-(1,3-dioxan-2-ylmethyl)-3-hydroxycyclohex-2-en-1-one
PubChem CID58079309
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name2-(2,6-diethyl-4-methylphenyl)-5-(1,3-dioxan-2-ylmethyl)-3-hydroxycyclohex-2-en-1-one
SMILESCCc1cc(C)cc(CC)c1C1=C(O)CC(CC2OCCCO2)CC1=O
InChIInChI=1S/C22H30O4/c1-4-16-9-14(3)10-17(5-2)21(16)22-18(23)11-15(12-19(22)24)13-20-25-7-6-8-26-20/h9-10,15,20,23H,4-8,11-13H2,1-3H3
InChIKeyCDELIWGXZNXVAX-UHFFFAOYSA-N
XLogP4.52
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-(oxolan-2-yl)cyclohex-2-en-1-one
CID 59400616
2-(2,6-diethyl-4-methylphenyl)-5-(2-ethylsulfinylpropyl)-3-hydroxycyclohex-2-en-1-one
CID 59400635
2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-(4-methylphenyl)sulfonylethyl]cyclohex-2-en-1-one
CID 90335519
2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-propylcyclohex-2-en-1-one;[2-(2,6-diethyl-4-methylphenyl)-3-oxo-5-propylcyclohexen-1-yl] acetate
CID 158886871
2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-(2-phenylsulfanylethyl)cyclohex-2-en-1-one
CID 71110055
5-[2-(4-bromophenyl)sulfanylethyl]-2-(2,6-diethyl-4-methylphenyl)-3-hydroxycyclohex-2-en-1-one
CID 71109754
5-[2-(4-aminophenyl)sulfanylethyl]-2-(2,6-diethyl-4-methylphenyl)-3-hydroxycyclohex-2-en-1-one
CID 89283305
2-[5-(4-chlorophenyl)-2-ethylphenyl]-5-(1,3-dioxolan-2-ylmethyl)-3-hydroxycyclohex-2-en-1-one
CID 58079325
2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-(2-pyridin-4-ylsulfanylethyl)cyclohex-2-en-1-one
CID 71109915
4-[2-[4-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-oxocyclohex-3-en-1-yl]ethylsulfanyl]benzonitrile
CID 71110033
2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[5-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]cyclohex-2-en-1-one
CID 71109906
2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one
CID 71110136

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-diethyl-4-methylphenyl)-5-(1,3-dioxan-2-ylmethyl)-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 2-(2,6-diethyl-4-methylphenyl)-5-(1,3-dioxan-2-ylmethyl)-3-hydroxycyclohex-2-en-1-one (CID 58079309) is 2-(2,6-diethyl-4-methylphenyl)-5-(1,3-dioxan-2-ylmethyl)-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 2-(2,6-diethyl-4-methylphenyl)-5-(1,3-dioxan-2-ylmethyl)-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 2-(2,6-diethyl-4-methylphenyl)-5-(1,3-dioxan-2-ylmethyl)-3-hydroxycyclohex-2-en-1-one is CCc1cc(C)cc(CC)c1C1=C(O)CC(CC2OCCCO2)CC1=O.
What is the InChIKey of 2-(2,6-diethyl-4-methylphenyl)-5-(1,3-dioxan-2-ylmethyl)-3-hydroxycyclohex-2-en-1-one?
The InChIKey is CDELIWGXZNXVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O4/c1-4-16-9-14(3)10-17(5-2)21(16)22-18(23)11-15(12-19(22)24)13-20-25-7-6-8-26-20/h9-10,15,20,23H,4-8,11-13H2,1-3H3.
What are the key properties of 2-(2,6-diethyl-4-methylphenyl)-5-(1,3-dioxan-2-ylmethyl)-3-hydroxycyclohex-2-en-1-one?
2-(2,6-diethyl-4-methylphenyl)-5-(1,3-dioxan-2-ylmethyl)-3-hydroxycyclohex-2-en-1-one has a molecular weight of 358.48 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-diethyl-4-methylphenyl)-5-(1,3-dioxan-2-ylmethyl)-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 58079309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).