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

C22H46O7 — CID 157448569

IUPACmethane;methyl 2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-4-(2-methyl-5-oxooxolan-2-yl)butanoate
SMILESC.C.C.C.C.C.COC(=O)C(C)(CCC1(C)CCC(=O)O1)C1C(=O)OC(=O)C1C
InChIInChI=1S/C16H22O7.6CH4/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;6*1H4
InChIKeyBSNGHZBGYYVGSV-UHFFFAOYSA-N
MW422.60 g/mol
LogP5.19
Rot. Bonds5

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

methane;methyl 2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-4-(2-methyl-5-oxooxolan-2-yl)butanoate (PubChem CID 157448569) has the molecular formula C22H46O7 and a molecular weight of 422.60 g/mol. Its IUPAC name is methane;methyl 2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-4-(2-methyl-5-oxooxolan-2-yl)butanoate.

Molecular Properties

Compound Namemethane;methyl 2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-4-(2-methyl-5-oxooxolan-2-yl)butanoate
PubChem CID157448569
Molecular FormulaC22H46O7
Molecular Weight422.60 g/mol
Exact Mass422.32
IUPAC Namemethane;methyl 2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-4-(2-methyl-5-oxooxolan-2-yl)butanoate
SMILESC.C.C.C.C.C.COC(=O)C(C)(CCC1(C)CCC(=O)O1)C1C(=O)OC(=O)C1C
InChIInChI=1S/C16H22O7.6CH4/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;6*1H4
InChIKeyBSNGHZBGYYVGSV-UHFFFAOYSA-N
XLogP5.19
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.60
LogP ≤ 55.19
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 methane;methyl 2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-4-(2-methyl-5-oxooxolan-2-yl)butanoate?
The IUPAC name of methane;methyl 2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-4-(2-methyl-5-oxooxolan-2-yl)butanoate (CID 157448569) is methane;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 methane;methyl 2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-4-(2-methyl-5-oxooxolan-2-yl)butanoate?
The canonical SMILES for methane;methyl 2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-4-(2-methyl-5-oxooxolan-2-yl)butanoate is C.C.C.C.C.C.COC(=O)C(C)(CCC1(C)CCC(=O)O1)C1C(=O)OC(=O)C1C.
What is the InChIKey of methane;methyl 2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-4-(2-methyl-5-oxooxolan-2-yl)butanoate?
The InChIKey is BSNGHZBGYYVGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O7.6CH4/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;6*1H4.
What are the key properties of methane;methyl 2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-4-(2-methyl-5-oxooxolan-2-yl)butanoate?
methane;methyl 2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-4-(2-methyl-5-oxooxolan-2-yl)butanoate has a molecular weight of 422.60 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl 2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-4-(2-methyl-5-oxooxolan-2-yl)butanoate is sourced from PubChem (CID 157448569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).