methyl 2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-4-(2-methyl-5-oxooxolan-2-yl)butanoate

C16H22O7 — CID 22982308

IUPACmethyl 2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-4-(2-methyl-5-oxooxolan-2-yl)butanoate
SMILESCOC(=O)C(C)(CCC1(C)CCC(=O)O1)C1C(=O)OC(=O)C1C
InChIInChI=1S/C16H22O7/c1-9-11(13(19)22-12(9)18)16(3,14(20)21-4)8-7-15(2)6-5-10(17)23-15/h9,11H,5-8H2,1-4H3
InChIKeyHAQQCEFHJWGBSU-UHFFFAOYSA-N
MW326.35 g/mol
LogP1.38
Rot. Bonds5

About methyl 2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-4-(2-methyl-5-oxooxolan-2-yl)butanoate

methyl 2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-4-(2-methyl-5-oxooxolan-2-yl)butanoate (PubChem CID 22982308) has the molecular formula C16H22O7 and a molecular weight of 326.35 g/mol. Its IUPAC name is methyl 2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-4-(2-methyl-5-oxooxolan-2-yl)butanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-4-(2-methyl-5-oxooxolan-2-yl)butanoate
PubChem CID22982308
Molecular FormulaC16H22O7
Molecular Weight326.35 g/mol
Exact Mass326.14
IUPAC Namemethyl 2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-4-(2-methyl-5-oxooxolan-2-yl)butanoate
SMILESCOC(=O)C(C)(CCC1(C)CCC(=O)O1)C1C(=O)OC(=O)C1C
InChIInChI=1S/C16H22O7/c1-9-11(13(19)22-12(9)18)16(3,14(20)21-4)8-7-15(2)6-5-10(17)23-15/h9,11H,5-8H2,1-4H3
InChIKeyHAQQCEFHJWGBSU-UHFFFAOYSA-N
XLogP1.38
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-4-(2-methyl-5-oxooxolan-2-yl)butanoate?
The IUPAC name of methyl 2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-4-(2-methyl-5-oxooxolan-2-yl)butanoate (CID 22982308) is methyl 2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-4-(2-methyl-5-oxooxolan-2-yl)butanoate.
What is the SMILES notation for methyl 2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-4-(2-methyl-5-oxooxolan-2-yl)butanoate?
The canonical SMILES for methyl 2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-4-(2-methyl-5-oxooxolan-2-yl)butanoate is COC(=O)C(C)(CCC1(C)CCC(=O)O1)C1C(=O)OC(=O)C1C.
What is the InChIKey of methyl 2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-4-(2-methyl-5-oxooxolan-2-yl)butanoate?
The InChIKey is HAQQCEFHJWGBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O7/c1-9-11(13(19)22-12(9)18)16(3,14(20)21-4)8-7-15(2)6-5-10(17)23-15/h9,11H,5-8H2,1-4H3.
What are the key properties of methyl 2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-4-(2-methyl-5-oxooxolan-2-yl)butanoate?
methyl 2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-4-(2-methyl-5-oxooxolan-2-yl)butanoate has a molecular weight of 326.35 g/mol, XLogP of 1.38, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-4-(2-methyl-5-oxooxolan-2-yl)butanoate is sourced from PubChem (CID 22982308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).