(8-benzyl-2-oxo-1,5-dioxonan-7-yl) 2-methylpropanoate

C18H24O5 — CID 150839732

IUPAC(8-benzyl-2-oxo-1,5-dioxonan-7-yl) 2-methylpropanoate
SMILESCC(C)C(=O)OC1COCCC(=O)OCC1Cc1ccccc1
InChIInChI=1S/C18H24O5/c1-13(2)18(20)23-16-12-21-9-8-17(19)22-11-15(16)10-14-6-4-3-5-7-14/h3-7,13,15-16H,8-12H2,1-2H3
InChIKeyKNSPYTKRZZXVDB-UHFFFAOYSA-N
MW320.38 g/mol
LogP2.38
Rot. Bonds4

About (8-benzyl-2-oxo-1,5-dioxonan-7-yl) 2-methylpropanoate

(8-benzyl-2-oxo-1,5-dioxonan-7-yl) 2-methylpropanoate (PubChem CID 150839732) has the molecular formula C18H24O5 and a molecular weight of 320.38 g/mol. Its IUPAC name is (8-benzyl-2-oxo-1,5-dioxonan-7-yl) 2-methylpropanoate.

Molecular Properties

Compound Name(8-benzyl-2-oxo-1,5-dioxonan-7-yl) 2-methylpropanoate
PubChem CID150839732
Molecular FormulaC18H24O5
Molecular Weight320.38 g/mol
Exact Mass320.16
IUPAC Name(8-benzyl-2-oxo-1,5-dioxonan-7-yl) 2-methylpropanoate
SMILESCC(C)C(=O)OC1COCCC(=O)OCC1Cc1ccccc1
InChIInChI=1S/C18H24O5/c1-13(2)18(20)23-16-12-21-9-8-17(19)22-11-15(16)10-14-6-4-3-5-7-14/h3-7,13,15-16H,8-12H2,1-2H3
InChIKeyKNSPYTKRZZXVDB-UHFFFAOYSA-N
XLogP2.38
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (8-benzyl-2-oxo-1,5-dioxonan-7-yl) 2-methylpropanoate?
The IUPAC name of (8-benzyl-2-oxo-1,5-dioxonan-7-yl) 2-methylpropanoate (CID 150839732) is (8-benzyl-2-oxo-1,5-dioxonan-7-yl) 2-methylpropanoate.
What is the SMILES notation for (8-benzyl-2-oxo-1,5-dioxonan-7-yl) 2-methylpropanoate?
The canonical SMILES for (8-benzyl-2-oxo-1,5-dioxonan-7-yl) 2-methylpropanoate is CC(C)C(=O)OC1COCCC(=O)OCC1Cc1ccccc1.
What is the InChIKey of (8-benzyl-2-oxo-1,5-dioxonan-7-yl) 2-methylpropanoate?
The InChIKey is KNSPYTKRZZXVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O5/c1-13(2)18(20)23-16-12-21-9-8-17(19)22-11-15(16)10-14-6-4-3-5-7-14/h3-7,13,15-16H,8-12H2,1-2H3.
What are the key properties of (8-benzyl-2-oxo-1,5-dioxonan-7-yl) 2-methylpropanoate?
(8-benzyl-2-oxo-1,5-dioxonan-7-yl) 2-methylpropanoate has a molecular weight of 320.38 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8-benzyl-2-oxo-1,5-dioxonan-7-yl) 2-methylpropanoate is sourced from PubChem (CID 150839732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).