1-hydroperoxypentan-1-ol

C5H12O3 — CID 15139992

IUPAC1-hydroperoxypentan-1-ol
SMILESCCCCC(O)OO
InChIInChI=1S/C5H12O3/c1-2-3-4-5(6)8-7/h5-7H,2-4H2,1H3
InChIKeyVPLPAQJKNNMTTR-UHFFFAOYSA-N
MW120.15 g/mol
LogP0.98
Rot. Bonds4

About 1-hydroperoxypentan-1-ol

1-hydroperoxypentan-1-ol (PubChem CID 15139992) has the molecular formula C5H12O3 and a molecular weight of 120.15 g/mol. Its IUPAC name is 1-hydroperoxypentan-1-ol.

Molecular Properties

Compound Name1-hydroperoxypentan-1-ol
PubChem CID15139992
Molecular FormulaC5H12O3
Molecular Weight120.15 g/mol
Exact Mass120.08
IUPAC Name1-hydroperoxypentan-1-ol
SMILESCCCCC(O)OO
InChIInChI=1S/C5H12O3/c1-2-3-4-5(6)8-7/h5-7H,2-4H2,1H3
InChIKeyVPLPAQJKNNMTTR-UHFFFAOYSA-N
XLogP0.98
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.15
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 1-hydroperoxypentan-1-ol?
The IUPAC name of 1-hydroperoxypentan-1-ol (CID 15139992) is 1-hydroperoxypentan-1-ol.
What is the SMILES notation for 1-hydroperoxypentan-1-ol?
The canonical SMILES for 1-hydroperoxypentan-1-ol is CCCCC(O)OO.
What is the InChIKey of 1-hydroperoxypentan-1-ol?
The InChIKey is VPLPAQJKNNMTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O3/c1-2-3-4-5(6)8-7/h5-7H,2-4H2,1H3.
What are the key properties of 1-hydroperoxypentan-1-ol?
1-hydroperoxypentan-1-ol has a molecular weight of 120.15 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroperoxypentan-1-ol is sourced from PubChem (CID 15139992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).