methyl 2-[5,5-dimethyl-2-(2-methylpropanoyl)oxolan-2-yl]acetate

C13H22O4 — CID 76721684

IUPACmethyl 2-[5,5-dimethyl-2-(2-methylpropanoyl)oxolan-2-yl]acetate
SMILESCOC(=O)CC1(C(=O)C(C)C)CCC(C)(C)O1
InChIInChI=1S/C13H22O4/c1-9(2)11(15)13(8-10(14)16-5)7-6-12(3,4)17-13/h9H,6-8H2,1-5H3
InChIKeyJQCYLYCCRSJCSQ-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.10
Rot. Bonds4

About methyl 2-[5,5-dimethyl-2-(2-methylpropanoyl)oxolan-2-yl]acetate

methyl 2-[5,5-dimethyl-2-(2-methylpropanoyl)oxolan-2-yl]acetate (PubChem CID 76721684) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is methyl 2-[5,5-dimethyl-2-(2-methylpropanoyl)oxolan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5,5-dimethyl-2-(2-methylpropanoyl)oxolan-2-yl]acetate
PubChem CID76721684
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Namemethyl 2-[5,5-dimethyl-2-(2-methylpropanoyl)oxolan-2-yl]acetate
SMILESCOC(=O)CC1(C(=O)C(C)C)CCC(C)(C)O1
InChIInChI=1S/C13H22O4/c1-9(2)11(15)13(8-10(14)16-5)7-6-12(3,4)17-13/h9H,6-8H2,1-5H3
InChIKeyJQCYLYCCRSJCSQ-UHFFFAOYSA-N
XLogP2.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5,5-dimethyl-2-(2-methylpropanoyl)oxolan-2-yl]acetate?
The IUPAC name of methyl 2-[5,5-dimethyl-2-(2-methylpropanoyl)oxolan-2-yl]acetate (CID 76721684) is methyl 2-[5,5-dimethyl-2-(2-methylpropanoyl)oxolan-2-yl]acetate.
What is the SMILES notation for methyl 2-[5,5-dimethyl-2-(2-methylpropanoyl)oxolan-2-yl]acetate?
The canonical SMILES for methyl 2-[5,5-dimethyl-2-(2-methylpropanoyl)oxolan-2-yl]acetate is COC(=O)CC1(C(=O)C(C)C)CCC(C)(C)O1.
What is the InChIKey of methyl 2-[5,5-dimethyl-2-(2-methylpropanoyl)oxolan-2-yl]acetate?
The InChIKey is JQCYLYCCRSJCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-9(2)11(15)13(8-10(14)16-5)7-6-12(3,4)17-13/h9H,6-8H2,1-5H3.
What are the key properties of methyl 2-[5,5-dimethyl-2-(2-methylpropanoyl)oxolan-2-yl]acetate?
methyl 2-[5,5-dimethyl-2-(2-methylpropanoyl)oxolan-2-yl]acetate has a molecular weight of 242.31 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5,5-dimethyl-2-(2-methylpropanoyl)oxolan-2-yl]acetate is sourced from PubChem (CID 76721684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).