3-hydroperoxy-2,4,4-trimethylhexane

C9H20O2 — CID 20771658

IUPAC3-hydroperoxy-2,4,4-trimethylhexane
SMILESCCC(C)(C)C(OO)C(C)C
InChIInChI=1S/C9H20O2/c1-6-9(4,5)8(11-10)7(2)3/h7-8,10H,6H2,1-5H3
InChIKeyNLQAESVVFISYRD-UHFFFAOYSA-N
MW160.26 g/mol
LogP2.94
Rot. Bonds4

About 3-hydroperoxy-2,4,4-trimethylhexane

3-hydroperoxy-2,4,4-trimethylhexane (PubChem CID 20771658) has the molecular formula C9H20O2 and a molecular weight of 160.26 g/mol. Its IUPAC name is 3-hydroperoxy-2,4,4-trimethylhexane.

Molecular Properties

Compound Name3-hydroperoxy-2,4,4-trimethylhexane
PubChem CID20771658
Molecular FormulaC9H20O2
Molecular Weight160.26 g/mol
Exact Mass160.15
IUPAC Name3-hydroperoxy-2,4,4-trimethylhexane
SMILESCCC(C)(C)C(OO)C(C)C
InChIInChI=1S/C9H20O2/c1-6-9(4,5)8(11-10)7(2)3/h7-8,10H,6H2,1-5H3
InChIKeyNLQAESVVFISYRD-UHFFFAOYSA-N
XLogP2.94
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.26
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 3-hydroperoxy-2,4,4-trimethylhexane?
The IUPAC name of 3-hydroperoxy-2,4,4-trimethylhexane (CID 20771658) is 3-hydroperoxy-2,4,4-trimethylhexane.
What is the SMILES notation for 3-hydroperoxy-2,4,4-trimethylhexane?
The canonical SMILES for 3-hydroperoxy-2,4,4-trimethylhexane is CCC(C)(C)C(OO)C(C)C.
What is the InChIKey of 3-hydroperoxy-2,4,4-trimethylhexane?
The InChIKey is NLQAESVVFISYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O2/c1-6-9(4,5)8(11-10)7(2)3/h7-8,10H,6H2,1-5H3.
What are the key properties of 3-hydroperoxy-2,4,4-trimethylhexane?
3-hydroperoxy-2,4,4-trimethylhexane has a molecular weight of 160.26 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroperoxy-2,4,4-trimethylhexane is sourced from PubChem (CID 20771658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).