3-methoxyperoxypropan-1-ol

C4H10O4 — CID 90202053

IUPAC3-methoxyperoxypropan-1-ol
SMILESCOOOCCCO
InChIInChI=1S/C4H10O4/c1-6-8-7-4-2-3-5/h5H,2-4H2,1H3
InChIKeyNNTLKBORGFSEKG-UHFFFAOYSA-N
MW122.12 g/mol
LogP-0.12
Rot. Bonds5

About 3-methoxyperoxypropan-1-ol

3-methoxyperoxypropan-1-ol (PubChem CID 90202053) has the molecular formula C4H10O4 and a molecular weight of 122.12 g/mol. Its IUPAC name is 3-methoxyperoxypropan-1-ol.

Molecular Properties

Compound Name3-methoxyperoxypropan-1-ol
PubChem CID90202053
Molecular FormulaC4H10O4
Molecular Weight122.12 g/mol
Exact Mass122.06
IUPAC Name3-methoxyperoxypropan-1-ol
SMILESCOOOCCCO
InChIInChI=1S/C4H10O4/c1-6-8-7-4-2-3-5/h5H,2-4H2,1H3
InChIKeyNNTLKBORGFSEKG-UHFFFAOYSA-N
XLogP-0.12
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.12
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 3-methoxyperoxypropan-1-ol?
The IUPAC name of 3-methoxyperoxypropan-1-ol (CID 90202053) is 3-methoxyperoxypropan-1-ol.
What is the SMILES notation for 3-methoxyperoxypropan-1-ol?
The canonical SMILES for 3-methoxyperoxypropan-1-ol is COOOCCCO.
What is the InChIKey of 3-methoxyperoxypropan-1-ol?
The InChIKey is NNTLKBORGFSEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O4/c1-6-8-7-4-2-3-5/h5H,2-4H2,1H3.
What are the key properties of 3-methoxyperoxypropan-1-ol?
3-methoxyperoxypropan-1-ol has a molecular weight of 122.12 g/mol, XLogP of -0.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxyperoxypropan-1-ol is sourced from PubChem (CID 90202053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).