2-[5-methyl-5-(2-oxoethyl)oxolan-2-yl]propan-2-yl acetate

C12H20O4 — CID 15460014

IUPAC2-[5-methyl-5-(2-oxoethyl)oxolan-2-yl]propan-2-yl acetate
SMILESCC(=O)OC(C)(C)C1CCC(C)(CC=O)O1
InChIInChI=1S/C12H20O4/c1-9(14)15-11(2,3)10-5-6-12(4,16-10)7-8-13/h8,10H,5-7H2,1-4H3
InChIKeyJGHJEFCOGMCQSO-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.85
Rot. Bonds4

About 2-[5-methyl-5-(2-oxoethyl)oxolan-2-yl]propan-2-yl acetate

2-[5-methyl-5-(2-oxoethyl)oxolan-2-yl]propan-2-yl acetate (PubChem CID 15460014) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 2-[5-methyl-5-(2-oxoethyl)oxolan-2-yl]propan-2-yl acetate.

Molecular Properties

Compound Name2-[5-methyl-5-(2-oxoethyl)oxolan-2-yl]propan-2-yl acetate
PubChem CID15460014
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name2-[5-methyl-5-(2-oxoethyl)oxolan-2-yl]propan-2-yl acetate
SMILESCC(=O)OC(C)(C)C1CCC(C)(CC=O)O1
InChIInChI=1S/C12H20O4/c1-9(14)15-11(2,3)10-5-6-12(4,16-10)7-8-13/h8,10H,5-7H2,1-4H3
InChIKeyJGHJEFCOGMCQSO-UHFFFAOYSA-N
XLogP1.85
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 ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-5-(2-oxoethyl)oxolan-2-yl]propan-2-yl acetate?
The IUPAC name of 2-[5-methyl-5-(2-oxoethyl)oxolan-2-yl]propan-2-yl acetate (CID 15460014) is 2-[5-methyl-5-(2-oxoethyl)oxolan-2-yl]propan-2-yl acetate.
What is the SMILES notation for 2-[5-methyl-5-(2-oxoethyl)oxolan-2-yl]propan-2-yl acetate?
The canonical SMILES for 2-[5-methyl-5-(2-oxoethyl)oxolan-2-yl]propan-2-yl acetate is CC(=O)OC(C)(C)C1CCC(C)(CC=O)O1.
What is the InChIKey of 2-[5-methyl-5-(2-oxoethyl)oxolan-2-yl]propan-2-yl acetate?
The InChIKey is JGHJEFCOGMCQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-9(14)15-11(2,3)10-5-6-12(4,16-10)7-8-13/h8,10H,5-7H2,1-4H3.
What are the key properties of 2-[5-methyl-5-(2-oxoethyl)oxolan-2-yl]propan-2-yl acetate?
2-[5-methyl-5-(2-oxoethyl)oxolan-2-yl]propan-2-yl acetate has a molecular weight of 228.29 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-5-(2-oxoethyl)oxolan-2-yl]propan-2-yl acetate is sourced from PubChem (CID 15460014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).