(8-benzyl-2-ethyl-4,9-dioxo-1,5-dioxonan-7-yl) 2-methylpropanoate

C20H26O6 — CID 90178333

IUPAC(8-benzyl-2-ethyl-4,9-dioxo-1,5-dioxonan-7-yl) 2-methylpropanoate
SMILESCCC1CC(=O)OCC(OC(=O)C(C)C)C(Cc2ccccc2)C(=O)O1
InChIInChI=1S/C20H26O6/c1-4-15-11-18(21)24-12-17(26-19(22)13(2)3)16(20(23)25-15)10-14-8-6-5-7-9-14/h5-9,13,15-17H,4,10-12H2,1-3H3
InChIKeyYDMWJCLOOLPSGH-UHFFFAOYSA-N
MW362.42 g/mol
LogP2.68
Rot. Bonds5

About (8-benzyl-2-ethyl-4,9-dioxo-1,5-dioxonan-7-yl) 2-methylpropanoate

(8-benzyl-2-ethyl-4,9-dioxo-1,5-dioxonan-7-yl) 2-methylpropanoate (PubChem CID 90178333) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is (8-benzyl-2-ethyl-4,9-dioxo-1,5-dioxonan-7-yl) 2-methylpropanoate.

Molecular Properties

Compound Name(8-benzyl-2-ethyl-4,9-dioxo-1,5-dioxonan-7-yl) 2-methylpropanoate
PubChem CID90178333
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name(8-benzyl-2-ethyl-4,9-dioxo-1,5-dioxonan-7-yl) 2-methylpropanoate
SMILESCCC1CC(=O)OCC(OC(=O)C(C)C)C(Cc2ccccc2)C(=O)O1
InChIInChI=1S/C20H26O6/c1-4-15-11-18(21)24-12-17(26-19(22)13(2)3)16(20(23)25-15)10-14-8-6-5-7-9-14/h5-9,13,15-17H,4,10-12H2,1-3H3
InChIKeyYDMWJCLOOLPSGH-UHFFFAOYSA-N
XLogP2.68
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8-benzyl-2-ethyl-4,9-dioxo-1,5-dioxonan-7-yl) 2-methylpropanoate?
The IUPAC name of (8-benzyl-2-ethyl-4,9-dioxo-1,5-dioxonan-7-yl) 2-methylpropanoate (CID 90178333) is (8-benzyl-2-ethyl-4,9-dioxo-1,5-dioxonan-7-yl) 2-methylpropanoate.
What is the SMILES notation for (8-benzyl-2-ethyl-4,9-dioxo-1,5-dioxonan-7-yl) 2-methylpropanoate?
The canonical SMILES for (8-benzyl-2-ethyl-4,9-dioxo-1,5-dioxonan-7-yl) 2-methylpropanoate is CCC1CC(=O)OCC(OC(=O)C(C)C)C(Cc2ccccc2)C(=O)O1.
What is the InChIKey of (8-benzyl-2-ethyl-4,9-dioxo-1,5-dioxonan-7-yl) 2-methylpropanoate?
The InChIKey is YDMWJCLOOLPSGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O6/c1-4-15-11-18(21)24-12-17(26-19(22)13(2)3)16(20(23)25-15)10-14-8-6-5-7-9-14/h5-9,13,15-17H,4,10-12H2,1-3H3.
What are the key properties of (8-benzyl-2-ethyl-4,9-dioxo-1,5-dioxonan-7-yl) 2-methylpropanoate?
(8-benzyl-2-ethyl-4,9-dioxo-1,5-dioxonan-7-yl) 2-methylpropanoate has a molecular weight of 362.42 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8-benzyl-2-ethyl-4,9-dioxo-1,5-dioxonan-7-yl) 2-methylpropanoate is sourced from PubChem (CID 90178333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).