4-hydroperoxy-1-[(2-methylpropan-2-yl)oxy]butan-1-ol

C8H18O4 — CID 88961632

IUPAC4-hydroperoxy-1-[(2-methylpropan-2-yl)oxy]butan-1-ol
SMILESCC(C)(C)OC(O)CCCOO
InChIInChI=1S/C8H18O4/c1-8(2,3)12-7(9)5-4-6-11-10/h7,9-10H,4-6H2,1-3H3
InChIKeySMBFBOBEPYCPJB-UHFFFAOYSA-N
MW178.23 g/mol
LogP1.39
Rot. Bonds5

About 4-hydroperoxy-1-[(2-methylpropan-2-yl)oxy]butan-1-ol

4-hydroperoxy-1-[(2-methylpropan-2-yl)oxy]butan-1-ol (PubChem CID 88961632) has the molecular formula C8H18O4 and a molecular weight of 178.23 g/mol. Its IUPAC name is 4-hydroperoxy-1-[(2-methylpropan-2-yl)oxy]butan-1-ol.

Molecular Properties

Compound Name4-hydroperoxy-1-[(2-methylpropan-2-yl)oxy]butan-1-ol
PubChem CID88961632
Molecular FormulaC8H18O4
Molecular Weight178.23 g/mol
Exact Mass178.12
IUPAC Name4-hydroperoxy-1-[(2-methylpropan-2-yl)oxy]butan-1-ol
SMILESCC(C)(C)OC(O)CCCOO
InChIInChI=1S/C8H18O4/c1-8(2,3)12-7(9)5-4-6-11-10/h7,9-10H,4-6H2,1-3H3
InChIKeySMBFBOBEPYCPJB-UHFFFAOYSA-N
XLogP1.39
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-hydroperoxy-1-[(2-methylpropan-2-yl)oxy]butan-1-ol?
The IUPAC name of 4-hydroperoxy-1-[(2-methylpropan-2-yl)oxy]butan-1-ol (CID 88961632) is 4-hydroperoxy-1-[(2-methylpropan-2-yl)oxy]butan-1-ol.
What is the SMILES notation for 4-hydroperoxy-1-[(2-methylpropan-2-yl)oxy]butan-1-ol?
The canonical SMILES for 4-hydroperoxy-1-[(2-methylpropan-2-yl)oxy]butan-1-ol is CC(C)(C)OC(O)CCCOO.
What is the InChIKey of 4-hydroperoxy-1-[(2-methylpropan-2-yl)oxy]butan-1-ol?
The InChIKey is SMBFBOBEPYCPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O4/c1-8(2,3)12-7(9)5-4-6-11-10/h7,9-10H,4-6H2,1-3H3.
What are the key properties of 4-hydroperoxy-1-[(2-methylpropan-2-yl)oxy]butan-1-ol?
4-hydroperoxy-1-[(2-methylpropan-2-yl)oxy]butan-1-ol has a molecular weight of 178.23 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroperoxy-1-[(2-methylpropan-2-yl)oxy]butan-1-ol is sourced from PubChem (CID 88961632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).