3-[2,3-dimethyl-4-(4-methyl-2,5-dioxooxolan-3-yl)butyl]-4-methyloxolane-2,5-dione

C16H22O6 — CID 145217294

IUPAC3-[2,3-dimethyl-4-(4-methyl-2,5-dioxooxolan-3-yl)butyl]-4-methyloxolane-2,5-dione
SMILESCC(CC1C(=O)OC(=O)C1C)C(C)CC1C(=O)OC(=O)C1C
InChIInChI=1S/C16H22O6/c1-7(5-11-9(3)13(17)21-15(11)19)8(2)6-12-10(4)14(18)22-16(12)20/h7-12H,5-6H2,1-4H3
InChIKeyJTFMWRPIXUBUEM-UHFFFAOYSA-N
MW310.35 g/mol
LogP1.71
Rot. Bonds5

About 3-[2,3-dimethyl-4-(4-methyl-2,5-dioxooxolan-3-yl)butyl]-4-methyloxolane-2,5-dione

3-[2,3-dimethyl-4-(4-methyl-2,5-dioxooxolan-3-yl)butyl]-4-methyloxolane-2,5-dione (PubChem CID 145217294) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is 3-[2,3-dimethyl-4-(4-methyl-2,5-dioxooxolan-3-yl)butyl]-4-methyloxolane-2,5-dione.

Molecular Properties

Compound Name3-[2,3-dimethyl-4-(4-methyl-2,5-dioxooxolan-3-yl)butyl]-4-methyloxolane-2,5-dione
PubChem CID145217294
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Name3-[2,3-dimethyl-4-(4-methyl-2,5-dioxooxolan-3-yl)butyl]-4-methyloxolane-2,5-dione
SMILESCC(CC1C(=O)OC(=O)C1C)C(C)CC1C(=O)OC(=O)C1C
InChIInChI=1S/C16H22O6/c1-7(5-11-9(3)13(17)21-15(11)19)8(2)6-12-10(4)14(18)22-16(12)20/h7-12H,5-6H2,1-4H3
InChIKeyJTFMWRPIXUBUEM-UHFFFAOYSA-N
XLogP1.71
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2,3-dimethyl-4-(4-methyl-2,5-dioxooxolan-3-yl)butyl]-4-methyloxolane-2,5-dione?
The IUPAC name of 3-[2,3-dimethyl-4-(4-methyl-2,5-dioxooxolan-3-yl)butyl]-4-methyloxolane-2,5-dione (CID 145217294) is 3-[2,3-dimethyl-4-(4-methyl-2,5-dioxooxolan-3-yl)butyl]-4-methyloxolane-2,5-dione.
What is the SMILES notation for 3-[2,3-dimethyl-4-(4-methyl-2,5-dioxooxolan-3-yl)butyl]-4-methyloxolane-2,5-dione?
The canonical SMILES for 3-[2,3-dimethyl-4-(4-methyl-2,5-dioxooxolan-3-yl)butyl]-4-methyloxolane-2,5-dione is CC(CC1C(=O)OC(=O)C1C)C(C)CC1C(=O)OC(=O)C1C.
What is the InChIKey of 3-[2,3-dimethyl-4-(4-methyl-2,5-dioxooxolan-3-yl)butyl]-4-methyloxolane-2,5-dione?
The InChIKey is JTFMWRPIXUBUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O6/c1-7(5-11-9(3)13(17)21-15(11)19)8(2)6-12-10(4)14(18)22-16(12)20/h7-12H,5-6H2,1-4H3.
What are the key properties of 3-[2,3-dimethyl-4-(4-methyl-2,5-dioxooxolan-3-yl)butyl]-4-methyloxolane-2,5-dione?
3-[2,3-dimethyl-4-(4-methyl-2,5-dioxooxolan-3-yl)butyl]-4-methyloxolane-2,5-dione has a molecular weight of 310.35 g/mol, XLogP of 1.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-dimethyl-4-(4-methyl-2,5-dioxooxolan-3-yl)butyl]-4-methyloxolane-2,5-dione is sourced from PubChem (CID 145217294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).