1-ethylperoxyprop-1-ene

C5H10O2 — CID 76706351

IUPAC1-ethylperoxyprop-1-ene
SMILESCC=COOCC
InChIInChI=1S/C5H10O2/c1-3-5-7-6-4-2/h3,5H,4H2,1-2H3
InChIKeySMHUSXQWCJOKEV-UHFFFAOYSA-N
MW102.13 g/mol
LogP1.49
Rot. Bonds3

About 1-ethylperoxyprop-1-ene

1-ethylperoxyprop-1-ene (PubChem CID 76706351) has the molecular formula C5H10O2 and a molecular weight of 102.13 g/mol. Its IUPAC name is 1-ethylperoxyprop-1-ene.

Molecular Properties

Compound Name1-ethylperoxyprop-1-ene
PubChem CID76706351
Molecular FormulaC5H10O2
Molecular Weight102.13 g/mol
Exact Mass102.07
IUPAC Name1-ethylperoxyprop-1-ene
SMILESCC=COOCC
InChIInChI=1S/C5H10O2/c1-3-5-7-6-4-2/h3,5H,4H2,1-2H3
InChIKeySMHUSXQWCJOKEV-UHFFFAOYSA-N
XLogP1.49
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.13
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 1-ethylperoxyprop-1-ene?
The IUPAC name of 1-ethylperoxyprop-1-ene (CID 76706351) is 1-ethylperoxyprop-1-ene.
What is the SMILES notation for 1-ethylperoxyprop-1-ene?
The canonical SMILES for 1-ethylperoxyprop-1-ene is CC=COOCC.
What is the InChIKey of 1-ethylperoxyprop-1-ene?
The InChIKey is SMHUSXQWCJOKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2/c1-3-5-7-6-4-2/h3,5H,4H2,1-2H3.
What are the key properties of 1-ethylperoxyprop-1-ene?
1-ethylperoxyprop-1-ene has a molecular weight of 102.13 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylperoxyprop-1-ene is sourced from PubChem (CID 76706351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).