ethyl 2-ethyl-2-hydroperoxy-3,3-dimethylbutanoate

C10H20O4 — CID 174709323

IUPACethyl 2-ethyl-2-hydroperoxy-3,3-dimethylbutanoate
SMILESCCOC(=O)C(CC)(OO)C(C)(C)C
InChIInChI=1S/C10H20O4/c1-6-10(14-12,9(3,4)5)8(11)13-7-2/h12H,6-7H2,1-5H3
InChIKeyHYEBDZKZICYWTA-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.23
Rot. Bonds4

About ethyl 2-ethyl-2-hydroperoxy-3,3-dimethylbutanoate

ethyl 2-ethyl-2-hydroperoxy-3,3-dimethylbutanoate (PubChem CID 174709323) has the molecular formula C10H20O4 and a molecular weight of 204.27 g/mol. Its IUPAC name is ethyl 2-ethyl-2-hydroperoxy-3,3-dimethylbutanoate.

Molecular Properties

Compound Nameethyl 2-ethyl-2-hydroperoxy-3,3-dimethylbutanoate
PubChem CID174709323
Molecular FormulaC10H20O4
Molecular Weight204.27 g/mol
Exact Mass204.14
IUPAC Nameethyl 2-ethyl-2-hydroperoxy-3,3-dimethylbutanoate
SMILESCCOC(=O)C(CC)(OO)C(C)(C)C
InChIInChI=1S/C10H20O4/c1-6-10(14-12,9(3,4)5)8(11)13-7-2/h12H,6-7H2,1-5H3
InChIKeyHYEBDZKZICYWTA-UHFFFAOYSA-N
XLogP2.23
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2,3-diethoxy-2,3-diethylbutanedioate
CID 139989312
diethyl 2,2-ditert-butylpropanedioate
CID 141391919
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
ethyl 2-amino-2-methylbutanoate;hydrochloride
CID 175342051
ethane;ethyl 2-bromo-2-methylpropanoate
CID 142239978
ethyl 2,2-bis(sulfanyl)propanoate
CID 88516276
ethyl 2-ethoxy-2-methylbutanoate
CID 21285842
diethyl 2,2,3,3-tetrahydroxybutanedioate
CID 11264895
ethyl (2R)-2-amino-2-fluoropropanoate
CID 57210654
ethyl 2,2-dibromobutanoate
CID 11265786
ethyl 2,2-diacetyloxy-3,3-dimethylbutanoate
CID 175506846
3-ethoxycarbonyl-3-methyl-2-oxopentanoic acid
CID 19882273

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethyl-2-hydroperoxy-3,3-dimethylbutanoate?
The IUPAC name of ethyl 2-ethyl-2-hydroperoxy-3,3-dimethylbutanoate (CID 174709323) is ethyl 2-ethyl-2-hydroperoxy-3,3-dimethylbutanoate.
What is the SMILES notation for ethyl 2-ethyl-2-hydroperoxy-3,3-dimethylbutanoate?
The canonical SMILES for ethyl 2-ethyl-2-hydroperoxy-3,3-dimethylbutanoate is CCOC(=O)C(CC)(OO)C(C)(C)C.
What is the InChIKey of ethyl 2-ethyl-2-hydroperoxy-3,3-dimethylbutanoate?
The InChIKey is HYEBDZKZICYWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O4/c1-6-10(14-12,9(3,4)5)8(11)13-7-2/h12H,6-7H2,1-5H3.
What are the key properties of ethyl 2-ethyl-2-hydroperoxy-3,3-dimethylbutanoate?
ethyl 2-ethyl-2-hydroperoxy-3,3-dimethylbutanoate has a molecular weight of 204.27 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethyl-2-hydroperoxy-3,3-dimethylbutanoate is sourced from PubChem (CID 174709323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).