ethyl 4-hydroperoxy-4-hydroxypentanoate

C7H14O5 — CID 12522765

IUPACethyl 4-hydroperoxy-4-hydroxypentanoate
SMILESCCOC(=O)CCC(C)(O)OO
InChIInChI=1S/C7H14O5/c1-3-11-6(8)4-5-7(2,9)12-10/h9-10H,3-5H2,1-2H3
InChIKeyNPMYSJVSPBQNAO-UHFFFAOYSA-N
MW178.18 g/mol
LogP0.53
Rot. Bonds5

About ethyl 4-hydroperoxy-4-hydroxypentanoate

ethyl 4-hydroperoxy-4-hydroxypentanoate (PubChem CID 12522765) has the molecular formula C7H14O5 and a molecular weight of 178.18 g/mol. Its IUPAC name is ethyl 4-hydroperoxy-4-hydroxypentanoate.

Molecular Properties

Compound Nameethyl 4-hydroperoxy-4-hydroxypentanoate
PubChem CID12522765
Molecular FormulaC7H14O5
Molecular Weight178.18 g/mol
Exact Mass178.08
IUPAC Nameethyl 4-hydroperoxy-4-hydroxypentanoate
SMILESCCOC(=O)CCC(C)(O)OO
InChIInChI=1S/C7H14O5/c1-3-11-6(8)4-5-7(2,9)12-10/h9-10H,3-5H2,1-2H3
InChIKeyNPMYSJVSPBQNAO-UHFFFAOYSA-N
XLogP0.53
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.18
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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 ethyl 4-hydroperoxy-4-hydroxypentanoate?
The IUPAC name of ethyl 4-hydroperoxy-4-hydroxypentanoate (CID 12522765) is ethyl 4-hydroperoxy-4-hydroxypentanoate.
What is the SMILES notation for ethyl 4-hydroperoxy-4-hydroxypentanoate?
The canonical SMILES for ethyl 4-hydroperoxy-4-hydroxypentanoate is CCOC(=O)CCC(C)(O)OO.
What is the InChIKey of ethyl 4-hydroperoxy-4-hydroxypentanoate?
The InChIKey is NPMYSJVSPBQNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O5/c1-3-11-6(8)4-5-7(2,9)12-10/h9-10H,3-5H2,1-2H3.
What are the key properties of ethyl 4-hydroperoxy-4-hydroxypentanoate?
ethyl 4-hydroperoxy-4-hydroxypentanoate has a molecular weight of 178.18 g/mol, XLogP of 0.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroperoxy-4-hydroxypentanoate is sourced from PubChem (CID 12522765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).