4-hydroperoxy-2,2,3-trimethyl-3-propan-2-ylnonane

C15H32O2 — CID 123833206

IUPAC4-hydroperoxy-2,2,3-trimethyl-3-propan-2-ylnonane
SMILESCCCCCC(OO)C(C)(C(C)C)C(C)(C)C
InChIInChI=1S/C15H32O2/c1-8-9-10-11-13(17-16)15(7,12(2)3)14(4,5)6/h12-13,16H,8-11H2,1-7H3
InChIKeyKKGCHOPCLMXFKD-UHFFFAOYSA-N
MW244.42 g/mol
LogP5.13
Rot. Bonds7

About 4-hydroperoxy-2,2,3-trimethyl-3-propan-2-ylnonane

4-hydroperoxy-2,2,3-trimethyl-3-propan-2-ylnonane (PubChem CID 123833206) has the molecular formula C15H32O2 and a molecular weight of 244.42 g/mol. Its IUPAC name is 4-hydroperoxy-2,2,3-trimethyl-3-propan-2-ylnonane.

Molecular Properties

Compound Name4-hydroperoxy-2,2,3-trimethyl-3-propan-2-ylnonane
PubChem CID123833206
Molecular FormulaC15H32O2
Molecular Weight244.42 g/mol
Exact Mass244.24
IUPAC Name4-hydroperoxy-2,2,3-trimethyl-3-propan-2-ylnonane
SMILESCCCCCC(OO)C(C)(C(C)C)C(C)(C)C
InChIInChI=1S/C15H32O2/c1-8-9-10-11-13(17-16)15(7,12(2)3)14(4,5)6/h12-13,16H,8-11H2,1-7H3
InChIKeyKKGCHOPCLMXFKD-UHFFFAOYSA-N
XLogP5.13
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500244.42
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

3-(2,2-dimethyloctan-3-ylperoxy)-2,2-dimethyloctane
CID 175062921
9,13-dimethoxy-10,10,12,12-tetramethylhenicosane
CID 152569510
(2-hydroxy-2-methylundecan-3-yl) dihydrogen phosphate
CID 87438922
1,1-dihydroperoxydecane
CID 54541536
3-butan-2-yloxy-2,2-dimethylundecane
CID 150049525
3-hydroperoxyoctane
CID 22268892
heptan-2-ylphosphanium
CID 22349024
11,12-dimethyltricosane
CID 173430605
11,12-dimethyloctacosane
CID 23345853
16,17-dimethyltritriacontane
CID 91506561
(10S,11S)-10,11-dimethylicosane
CID 14870619
8,9-dimethylhexacosane
CID 160651612

Frequently Asked Questions

What is the IUPAC name of 4-hydroperoxy-2,2,3-trimethyl-3-propan-2-ylnonane?
The IUPAC name of 4-hydroperoxy-2,2,3-trimethyl-3-propan-2-ylnonane (CID 123833206) is 4-hydroperoxy-2,2,3-trimethyl-3-propan-2-ylnonane.
What is the SMILES notation for 4-hydroperoxy-2,2,3-trimethyl-3-propan-2-ylnonane?
The canonical SMILES for 4-hydroperoxy-2,2,3-trimethyl-3-propan-2-ylnonane is CCCCCC(OO)C(C)(C(C)C)C(C)(C)C.
What is the InChIKey of 4-hydroperoxy-2,2,3-trimethyl-3-propan-2-ylnonane?
The InChIKey is KKGCHOPCLMXFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32O2/c1-8-9-10-11-13(17-16)15(7,12(2)3)14(4,5)6/h12-13,16H,8-11H2,1-7H3.
What are the key properties of 4-hydroperoxy-2,2,3-trimethyl-3-propan-2-ylnonane?
4-hydroperoxy-2,2,3-trimethyl-3-propan-2-ylnonane has a molecular weight of 244.42 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroperoxy-2,2,3-trimethyl-3-propan-2-ylnonane is sourced from PubChem (CID 123833206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).