(E)-1-hydroperoxybut-1-ene

C4H8O2 — CID 19764949

IUPAC(E)-1-hydroperoxybut-1-ene
SMILESCC/C=C/OO
InChIInChI=1S/C4H8O2/c1-2-3-4-6-5/h3-5H,2H2,1H3/b4-3+
InChIKeyDQGAZUBCJFHJIA-ONEGZZNKSA-N
MW88.11 g/mol
LogP1.40
Rot. Bonds2

About (E)-1-hydroperoxybut-1-ene

(E)-1-hydroperoxybut-1-ene (PubChem CID 19764949) has the molecular formula C4H8O2 and a molecular weight of 88.11 g/mol. Its IUPAC name is (E)-1-hydroperoxybut-1-ene.

Molecular Properties

Compound Name(E)-1-hydroperoxybut-1-ene
PubChem CID19764949
Molecular FormulaC4H8O2
Molecular Weight88.11 g/mol
Exact Mass88.05
IUPAC Name(E)-1-hydroperoxybut-1-ene
SMILESCC/C=C/OO
InChIInChI=1S/C4H8O2/c1-2-3-4-6-5/h3-5H,2H2,1H3/b4-3+
InChIKeyDQGAZUBCJFHJIA-ONEGZZNKSA-N
XLogP1.40
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50088.11
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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 (E)-1-hydroperoxybut-1-ene?
The IUPAC name of (E)-1-hydroperoxybut-1-ene (CID 19764949) is (E)-1-hydroperoxybut-1-ene.
What is the SMILES notation for (E)-1-hydroperoxybut-1-ene?
The canonical SMILES for (E)-1-hydroperoxybut-1-ene is CC/C=C/OO.
What is the InChIKey of (E)-1-hydroperoxybut-1-ene?
The InChIKey is DQGAZUBCJFHJIA-ONEGZZNKSA-N. The full InChI is InChI=1S/C4H8O2/c1-2-3-4-6-5/h3-5H,2H2,1H3/b4-3+.
What are the key properties of (E)-1-hydroperoxybut-1-ene?
(E)-1-hydroperoxybut-1-ene has a molecular weight of 88.11 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-hydroperoxybut-1-ene is sourced from PubChem (CID 19764949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).