1-ethoxyperoxyethane-1,1-diol

C4H10O5 — CID 87123347

IUPAC1-ethoxyperoxyethane-1,1-diol
SMILESCCOOOC(C)(O)O
InChIInChI=1S/C4H10O5/c1-3-7-9-8-4(2,5)6/h5-6H,3H2,1-2H3
InChIKeyQWXBFRMBHLVLHA-UHFFFAOYSA-N
MW138.12 g/mol
LogP-0.46
Rot. Bonds4

About 1-ethoxyperoxyethane-1,1-diol

1-ethoxyperoxyethane-1,1-diol (PubChem CID 87123347) has the molecular formula C4H10O5 and a molecular weight of 138.12 g/mol. Its IUPAC name is 1-ethoxyperoxyethane-1,1-diol.

Molecular Properties

Compound Name1-ethoxyperoxyethane-1,1-diol
PubChem CID87123347
Molecular FormulaC4H10O5
Molecular Weight138.12 g/mol
Exact Mass138.05
IUPAC Name1-ethoxyperoxyethane-1,1-diol
SMILESCCOOOC(C)(O)O
InChIInChI=1S/C4H10O5/c1-3-7-9-8-4(2,5)6/h5-6H,3H2,1-2H3
InChIKeyQWXBFRMBHLVLHA-UHFFFAOYSA-N
XLogP-0.46
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.12
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethoxyperoxyethane;phosphane
CID 174988204
hydroperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyperoxyethane
CID 89194899
azane;ethoxyperoxyethane;sulfuric acid
CID 175377897
CID 173381512
CID 173381512
ethoxyperoxyethane;propane-1,2-diol
CID 87183178
2-ethylperoxy-2,4,4-trimethylpentane
CID 141398016
ethyl 2-amino-2-hydroxypropaneperoxoate
CID 175313861
methoxyperoxyperoxyperoxyethane
CID 89243082
1-(2-ethoxyethoxy)-2-methylpropan-2-ol
CID 20617821
2-ethoxy-3,3-dimethylbutan-2-ol
CID 141378500
1-amino-1-ethoxyethanol;N,N-dimethylmethanamine;phosphoric acid
CID 174561283
triethoxy (2-methylpropan-2-yl)oxy silicate
CID 174813265

Frequently Asked Questions

What is the IUPAC name of 1-ethoxyperoxyethane-1,1-diol?
The IUPAC name of 1-ethoxyperoxyethane-1,1-diol (CID 87123347) is 1-ethoxyperoxyethane-1,1-diol.
What is the SMILES notation for 1-ethoxyperoxyethane-1,1-diol?
The canonical SMILES for 1-ethoxyperoxyethane-1,1-diol is CCOOOC(C)(O)O.
What is the InChIKey of 1-ethoxyperoxyethane-1,1-diol?
The InChIKey is QWXBFRMBHLVLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O5/c1-3-7-9-8-4(2,5)6/h5-6H,3H2,1-2H3.
What are the key properties of 1-ethoxyperoxyethane-1,1-diol?
1-ethoxyperoxyethane-1,1-diol has a molecular weight of 138.12 g/mol, XLogP of -0.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxyperoxyethane-1,1-diol is sourced from PubChem (CID 87123347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).