1-prop-2-enylperoxyethanol

C5H10O3 — CID 10077060

IUPAC1-prop-2-enylperoxyethanol
SMILESC=CCOOC(C)O
InChIInChI=1S/C5H10O3/c1-3-4-7-8-5(2)6/h3,5-6H,1,4H2,2H3
InChIKeyPULGMWYXTXPHHU-UHFFFAOYSA-N
MW118.13 g/mol
LogP0.46
Rot. Bonds4

About 1-prop-2-enylperoxyethanol

1-prop-2-enylperoxyethanol (PubChem CID 10077060) has the molecular formula C5H10O3 and a molecular weight of 118.13 g/mol. Its IUPAC name is 1-prop-2-enylperoxyethanol.

Molecular Properties

Compound Name1-prop-2-enylperoxyethanol
PubChem CID10077060
Molecular FormulaC5H10O3
Molecular Weight118.13 g/mol
Exact Mass118.06
IUPAC Name1-prop-2-enylperoxyethanol
SMILESC=CCOOC(C)O
InChIInChI=1S/C5H10O3/c1-3-4-7-8-5(2)6/h3,5-6H,1,4H2,2H3
InChIKeyPULGMWYXTXPHHU-UHFFFAOYSA-N
XLogP0.46
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.13
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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': 'isolated_alkene', '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 1-prop-2-enylperoxyethanol?
The IUPAC name of 1-prop-2-enylperoxyethanol (CID 10077060) is 1-prop-2-enylperoxyethanol.
What is the SMILES notation for 1-prop-2-enylperoxyethanol?
The canonical SMILES for 1-prop-2-enylperoxyethanol is C=CCOOC(C)O.
What is the InChIKey of 1-prop-2-enylperoxyethanol?
The InChIKey is PULGMWYXTXPHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O3/c1-3-4-7-8-5(2)6/h3,5-6H,1,4H2,2H3.
What are the key properties of 1-prop-2-enylperoxyethanol?
1-prop-2-enylperoxyethanol has a molecular weight of 118.13 g/mol, XLogP of 0.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enylperoxyethanol is sourced from PubChem (CID 10077060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).