(6E)-7-(2,4-diethyl-6-methylphenyl)-6-hydroxy-2,3,4,5-tetrahydrooxocin-8-one

C18H24O3 — CID 90047952

IUPAC(6E)-7-(2,4-diethyl-6-methylphenyl)-6-hydroxy-2,3,4,5-tetrahydrooxocin-8-one
SMILESCCc1cc(C)c(/C2=C(\O)CCCCOC2=O)c(CC)c1
InChIInChI=1S/C18H24O3/c1-4-13-10-12(3)16(14(5-2)11-13)17-15(19)8-6-7-9-21-18(17)20/h10-11,19H,4-9H2,1-3H3/b17-15+
InChIKeyHYEMQDKZLSSCDT-BMRADRMJSA-N
MW288.39 g/mol
LogP4.12
Rot. Bonds3

About (6E)-7-(2,4-diethyl-6-methylphenyl)-6-hydroxy-2,3,4,5-tetrahydrooxocin-8-one

(6E)-7-(2,4-diethyl-6-methylphenyl)-6-hydroxy-2,3,4,5-tetrahydrooxocin-8-one (PubChem CID 90047952) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is (6E)-7-(2,4-diethyl-6-methylphenyl)-6-hydroxy-2,3,4,5-tetrahydrooxocin-8-one.

Molecular Properties

Compound Name(6E)-7-(2,4-diethyl-6-methylphenyl)-6-hydroxy-2,3,4,5-tetrahydrooxocin-8-one
PubChem CID90047952
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Name(6E)-7-(2,4-diethyl-6-methylphenyl)-6-hydroxy-2,3,4,5-tetrahydrooxocin-8-one
SMILESCCc1cc(C)c(/C2=C(\O)CCCCOC2=O)c(CC)c1
InChIInChI=1S/C18H24O3/c1-4-13-10-12(3)16(14(5-2)11-13)17-15(19)8-6-7-9-21-18(17)20/h10-11,19H,4-9H2,1-3H3/b17-15+
InChIKeyHYEMQDKZLSSCDT-BMRADRMJSA-N
XLogP4.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6E)-7-(2,4-diethyl-6-methylphenyl)-6-hydroxy-2,3,4,5-tetrahydrooxocin-8-one?
The IUPAC name of (6E)-7-(2,4-diethyl-6-methylphenyl)-6-hydroxy-2,3,4,5-tetrahydrooxocin-8-one (CID 90047952) is (6E)-7-(2,4-diethyl-6-methylphenyl)-6-hydroxy-2,3,4,5-tetrahydrooxocin-8-one.
What is the SMILES notation for (6E)-7-(2,4-diethyl-6-methylphenyl)-6-hydroxy-2,3,4,5-tetrahydrooxocin-8-one?
The canonical SMILES for (6E)-7-(2,4-diethyl-6-methylphenyl)-6-hydroxy-2,3,4,5-tetrahydrooxocin-8-one is CCc1cc(C)c(/C2=C(\O)CCCCOC2=O)c(CC)c1.
What is the InChIKey of (6E)-7-(2,4-diethyl-6-methylphenyl)-6-hydroxy-2,3,4,5-tetrahydrooxocin-8-one?
The InChIKey is HYEMQDKZLSSCDT-BMRADRMJSA-N. The full InChI is InChI=1S/C18H24O3/c1-4-13-10-12(3)16(14(5-2)11-13)17-15(19)8-6-7-9-21-18(17)20/h10-11,19H,4-9H2,1-3H3/b17-15+.
What are the key properties of (6E)-7-(2,4-diethyl-6-methylphenyl)-6-hydroxy-2,3,4,5-tetrahydrooxocin-8-one?
(6E)-7-(2,4-diethyl-6-methylphenyl)-6-hydroxy-2,3,4,5-tetrahydrooxocin-8-one has a molecular weight of 288.39 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-7-(2,4-diethyl-6-methylphenyl)-6-hydroxy-2,3,4,5-tetrahydrooxocin-8-one is sourced from PubChem (CID 90047952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).