(E)-1-hydroperoxybut-2-ene

C4H8O2 — CID 20647401

IUPAC(E)-1-hydroperoxybut-2-ene
SMILESC/C=C/COO
InChIInChI=1S/C4H8O2/c1-2-3-4-6-5/h2-3,5H,4H2,1H3/b3-2+
InChIKeyGUNGNGXGIFTPEH-NSCUHMNNSA-N
MW88.11 g/mol
LogP1.05
Rot. Bonds2

About (E)-1-hydroperoxybut-2-ene

(E)-1-hydroperoxybut-2-ene (PubChem CID 20647401) has the molecular formula C4H8O2 and a molecular weight of 88.11 g/mol. Its IUPAC name is (E)-1-hydroperoxybut-2-ene.

Molecular Properties

Compound Name(E)-1-hydroperoxybut-2-ene
PubChem CID20647401
Molecular FormulaC4H8O2
Molecular Weight88.11 g/mol
Exact Mass88.05
IUPAC Name(E)-1-hydroperoxybut-2-ene
SMILESC/C=C/COO
InChIInChI=1S/C4H8O2/c1-2-3-4-6-5/h2-3,5H,4H2,1H3/b3-2+
InChIKeyGUNGNGXGIFTPEH-NSCUHMNNSA-N
XLogP1.05
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 ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

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CID 19695115
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CID 20603679
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CID 20660041
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CID 21930472
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CID 53422683
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CID 54121265
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Frequently Asked Questions

What is the IUPAC name of (E)-1-hydroperoxybut-2-ene?
The IUPAC name of (E)-1-hydroperoxybut-2-ene (CID 20647401) is (E)-1-hydroperoxybut-2-ene.
What is the SMILES notation for (E)-1-hydroperoxybut-2-ene?
The canonical SMILES for (E)-1-hydroperoxybut-2-ene is C/C=C/COO.
What is the InChIKey of (E)-1-hydroperoxybut-2-ene?
The InChIKey is GUNGNGXGIFTPEH-NSCUHMNNSA-N. The full InChI is InChI=1S/C4H8O2/c1-2-3-4-6-5/h2-3,5H,4H2,1H3/b3-2+.
What are the key properties of (E)-1-hydroperoxybut-2-ene?
(E)-1-hydroperoxybut-2-ene has a molecular weight of 88.11 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-hydroperoxybut-2-ene is sourced from PubChem (CID 20647401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).