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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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).