2-(2,2-dimethylpropanoyloxy)ethyl 4-oxopentanoate

C12H20O5 — CID 122591225

IUPAC2-(2,2-dimethylpropanoyloxy)ethyl 4-oxopentanoate
SMILESCC(=O)CCC(=O)OCCOC(=O)C(C)(C)C
InChIInChI=1S/C12H20O5/c1-9(13)5-6-10(14)16-7-8-17-11(15)12(2,3)4/h5-8H2,1-4H3
InChIKeyAKBMZGHLVXBJBW-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.49
Rot. Bonds6

About 2-(2,2-dimethylpropanoyloxy)ethyl 4-oxopentanoate

2-(2,2-dimethylpropanoyloxy)ethyl 4-oxopentanoate (PubChem CID 122591225) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is 2-(2,2-dimethylpropanoyloxy)ethyl 4-oxopentanoate.

Molecular Properties

Compound Name2-(2,2-dimethylpropanoyloxy)ethyl 4-oxopentanoate
PubChem CID122591225
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name2-(2,2-dimethylpropanoyloxy)ethyl 4-oxopentanoate
SMILESCC(=O)CCC(=O)OCCOC(=O)C(C)(C)C
InChIInChI=1S/C12H20O5/c1-9(13)5-6-10(14)16-7-8-17-11(15)12(2,3)4/h5-8H2,1-4H3
InChIKeyAKBMZGHLVXBJBW-UHFFFAOYSA-N
XLogP1.49
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2-dimethylpropanoyloxy)ethyl 4,4-dimethylpentanoate
CID 177089265
2-[2-[2-[2-(4-oxopentanoyloxy)ethoxy]ethoxy]ethoxy]ethyl 4-oxopentanoate
CID 90396446
2,2-dimethylpropanoyl 4-oxopentanoate
CID 174793048
2-ethoxyethyl 4-oxopentanoate
CID 22556205
2-aminooxyethyl 2,2-dimethylpropanoate
CID 130209024
methane;4-methoxybutyl 4-oxopentanoate;2-methoxyethyl 4-oxopentanoate
CID 158841487
2-methoxyethyl 4-oxopentanoate;tris(prop-1-ene)
CID 173476509
2-(2,2,2-trifluoroacetyl)oxyethyl 2,2-dimethylpropanoate
CID 90159990
2-(dimethylamino)ethyl 4-oxopentanoate
CID 21027209
4-O-(2,2-dimethylpropanoyloxymethyl) 1-O-methyl butanedioate
CID 90092628
4-oxo-4-[2-(2,2,3,3-tetramethylbutanoyloxy)ethoxy]butanoic acid
CID 146297894
2-phenylethyl 2,2-dimethylpropanoate;2-phenylethyl pentanoate
CID 162120236

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropanoyloxy)ethyl 4-oxopentanoate?
The IUPAC name of 2-(2,2-dimethylpropanoyloxy)ethyl 4-oxopentanoate (CID 122591225) is 2-(2,2-dimethylpropanoyloxy)ethyl 4-oxopentanoate.
What is the SMILES notation for 2-(2,2-dimethylpropanoyloxy)ethyl 4-oxopentanoate?
The canonical SMILES for 2-(2,2-dimethylpropanoyloxy)ethyl 4-oxopentanoate is CC(=O)CCC(=O)OCCOC(=O)C(C)(C)C.
What is the InChIKey of 2-(2,2-dimethylpropanoyloxy)ethyl 4-oxopentanoate?
The InChIKey is AKBMZGHLVXBJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5/c1-9(13)5-6-10(14)16-7-8-17-11(15)12(2,3)4/h5-8H2,1-4H3.
What are the key properties of 2-(2,2-dimethylpropanoyloxy)ethyl 4-oxopentanoate?
2-(2,2-dimethylpropanoyloxy)ethyl 4-oxopentanoate has a molecular weight of 244.29 g/mol, XLogP of 1.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropanoyloxy)ethyl 4-oxopentanoate is sourced from PubChem (CID 122591225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).