2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-(oxolan-2-yl)cyclohex-2-en-1-one

C21H28O3 — CID 59400616

IUPAC2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-(oxolan-2-yl)cyclohex-2-en-1-one
SMILESCCc1cc(C)cc(CC)c1C1=C(O)CC(C2CCCO2)CC1=O
InChIInChI=1S/C21H28O3/c1-4-14-9-13(3)10-15(5-2)20(14)21-17(22)11-16(12-18(21)23)19-7-6-8-24-19/h9-10,16,19,22H,4-8,11-12H2,1-3H3
InChIKeyJFBQREPUOGZDKG-UHFFFAOYSA-N
MW328.45 g/mol
LogP4.55
Rot. Bonds4

About 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-(oxolan-2-yl)cyclohex-2-en-1-one

2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-(oxolan-2-yl)cyclohex-2-en-1-one (PubChem CID 59400616) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-(oxolan-2-yl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-(oxolan-2-yl)cyclohex-2-en-1-one
PubChem CID59400616
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-(oxolan-2-yl)cyclohex-2-en-1-one
SMILESCCc1cc(C)cc(CC)c1C1=C(O)CC(C2CCCO2)CC1=O
InChIInChI=1S/C21H28O3/c1-4-14-9-13(3)10-15(5-2)20(14)21-17(22)11-16(12-18(21)23)19-7-6-8-24-19/h9-10,16,19,22H,4-8,11-12H2,1-3H3
InChIKeyJFBQREPUOGZDKG-UHFFFAOYSA-N
XLogP4.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-(oxolan-2-yl)cyclohex-2-en-1-one?
The IUPAC name of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-(oxolan-2-yl)cyclohex-2-en-1-one (CID 59400616) is 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-(oxolan-2-yl)cyclohex-2-en-1-one.
What is the SMILES notation for 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-(oxolan-2-yl)cyclohex-2-en-1-one?
The canonical SMILES for 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-(oxolan-2-yl)cyclohex-2-en-1-one is CCc1cc(C)cc(CC)c1C1=C(O)CC(C2CCCO2)CC1=O.
What is the InChIKey of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-(oxolan-2-yl)cyclohex-2-en-1-one?
The InChIKey is JFBQREPUOGZDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O3/c1-4-14-9-13(3)10-15(5-2)20(14)21-17(22)11-16(12-18(21)23)19-7-6-8-24-19/h9-10,16,19,22H,4-8,11-12H2,1-3H3.
What are the key properties of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-(oxolan-2-yl)cyclohex-2-en-1-one?
2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-(oxolan-2-yl)cyclohex-2-en-1-one has a molecular weight of 328.45 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-(oxolan-2-yl)cyclohex-2-en-1-one is sourced from PubChem (CID 59400616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).