2-pentoxyethyl 2,2-dimethylpropaneperoxoate

C12H24O4 — CID 87707832

IUPAC2-pentoxyethyl 2,2-dimethylpropaneperoxoate
SMILESCCCCCOCCOOC(=O)C(C)(C)C
InChIInChI=1S/C12H24O4/c1-5-6-7-8-14-9-10-15-16-11(13)12(2,3)4/h5-10H2,1-4H3
InChIKeyZDVIHLJSQVLXIU-UHFFFAOYSA-N
MW232.32 g/mol
LogP2.71
Rot. Bonds8

About 2-pentoxyethyl 2,2-dimethylpropaneperoxoate

2-pentoxyethyl 2,2-dimethylpropaneperoxoate (PubChem CID 87707832) has the molecular formula C12H24O4 and a molecular weight of 232.32 g/mol. Its IUPAC name is 2-pentoxyethyl 2,2-dimethylpropaneperoxoate.

Molecular Properties

Compound Name2-pentoxyethyl 2,2-dimethylpropaneperoxoate
PubChem CID87707832
Molecular FormulaC12H24O4
Molecular Weight232.32 g/mol
Exact Mass232.17
IUPAC Name2-pentoxyethyl 2,2-dimethylpropaneperoxoate
SMILESCCCCCOCCOOC(=O)C(C)(C)C
InChIInChI=1S/C12H24O4/c1-5-6-7-8-14-9-10-15-16-11(13)12(2,3)4/h5-10H2,1-4H3
InChIKeyZDVIHLJSQVLXIU-UHFFFAOYSA-N
XLogP2.71
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-dodecoxyethyl ethaneperoxoate
CID 87945521
2-(2-butoxyethoxy)ethyl 2,2-dimethylpropanoate
CID 88970613
2-[2-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2,2,2-trifluoroacetate
CID 6428153
2-[2-[2-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2,2,2-trifluoroacetate
CID 6428147
heptadecyl 2,2-dimethylpropanoate
CID 568514
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hexadecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 101104501
2-[2-[2-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 58975663
undecyl 2,2-dimethylpropanoate;hydrochloride
CID 174740380
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hexoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 175716151
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hexoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 175716129
1-(2-nonoxyethoxy)nonane
CID 87982931
1-[2-(2-tetradecoxyethoxy)ethoxy]tetradecane
CID 10743953

Frequently Asked Questions

What is the IUPAC name of 2-pentoxyethyl 2,2-dimethylpropaneperoxoate?
The IUPAC name of 2-pentoxyethyl 2,2-dimethylpropaneperoxoate (CID 87707832) is 2-pentoxyethyl 2,2-dimethylpropaneperoxoate.
What is the SMILES notation for 2-pentoxyethyl 2,2-dimethylpropaneperoxoate?
The canonical SMILES for 2-pentoxyethyl 2,2-dimethylpropaneperoxoate is CCCCCOCCOOC(=O)C(C)(C)C.
What is the InChIKey of 2-pentoxyethyl 2,2-dimethylpropaneperoxoate?
The InChIKey is ZDVIHLJSQVLXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O4/c1-5-6-7-8-14-9-10-15-16-11(13)12(2,3)4/h5-10H2,1-4H3.
What are the key properties of 2-pentoxyethyl 2,2-dimethylpropaneperoxoate?
2-pentoxyethyl 2,2-dimethylpropaneperoxoate has a molecular weight of 232.32 g/mol, XLogP of 2.71, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentoxyethyl 2,2-dimethylpropaneperoxoate is sourced from PubChem (CID 87707832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).