methyl 2,2-dimethyl-4-(3-methyl-2-oxooxolan-3-yl)butanoate

C12H20O4 — CID 22982299

IUPACmethyl 2,2-dimethyl-4-(3-methyl-2-oxooxolan-3-yl)butanoate
SMILESCOC(=O)C(C)(C)CCC1(C)CCOC1=O
InChIInChI=1S/C12H20O4/c1-11(2,9(13)15-4)5-6-12(3)7-8-16-10(12)14/h5-8H2,1-4H3
InChIKeyPUDFPBBTAFKQLX-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.92
Rot. Bonds4

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

methyl 2,2-dimethyl-4-(3-methyl-2-oxooxolan-3-yl)butanoate (PubChem CID 22982299) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is methyl 2,2-dimethyl-4-(3-methyl-2-oxooxolan-3-yl)butanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-4-(3-methyl-2-oxooxolan-3-yl)butanoate
PubChem CID22982299
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Namemethyl 2,2-dimethyl-4-(3-methyl-2-oxooxolan-3-yl)butanoate
SMILESCOC(=O)C(C)(C)CCC1(C)CCOC1=O
InChIInChI=1S/C12H20O4/c1-11(2,9(13)15-4)5-6-12(3)7-8-16-10(12)14/h5-8H2,1-4H3
InChIKeyPUDFPBBTAFKQLX-UHFFFAOYSA-N
XLogP1.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-4-(3-methyl-2-oxooxolan-3-yl)butanoate?
The IUPAC name of methyl 2,2-dimethyl-4-(3-methyl-2-oxooxolan-3-yl)butanoate (CID 22982299) is methyl 2,2-dimethyl-4-(3-methyl-2-oxooxolan-3-yl)butanoate.
What is the SMILES notation for methyl 2,2-dimethyl-4-(3-methyl-2-oxooxolan-3-yl)butanoate?
The canonical SMILES for methyl 2,2-dimethyl-4-(3-methyl-2-oxooxolan-3-yl)butanoate is COC(=O)C(C)(C)CCC1(C)CCOC1=O.
What is the InChIKey of methyl 2,2-dimethyl-4-(3-methyl-2-oxooxolan-3-yl)butanoate?
The InChIKey is PUDFPBBTAFKQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-11(2,9(13)15-4)5-6-12(3)7-8-16-10(12)14/h5-8H2,1-4H3.
What are the key properties of methyl 2,2-dimethyl-4-(3-methyl-2-oxooxolan-3-yl)butanoate?
methyl 2,2-dimethyl-4-(3-methyl-2-oxooxolan-3-yl)butanoate has a molecular weight of 228.29 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-4-(3-methyl-2-oxooxolan-3-yl)butanoate is sourced from PubChem (CID 22982299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).