2-tert-butylperoxy-2-methylpropane;decanoic acid

C18H38O4 — CID 159975474

IUPAC2-tert-butylperoxy-2-methylpropane;decanoic acid
SMILESCC(C)(C)OOC(C)(C)C.CCCCCCCCCC(=O)O
InChIInChI=1S/C10H20O2.C8H18O2/c1-2-3-4-5-6-7-8-9-10(11)12;1-7(2,3)9-10-8(4,5)6/h2-9H2,1H3,(H,11,12);1-6H3
InChIKeyOFCGAKCSVKXPJK-UHFFFAOYSA-N
MW318.50 g/mol
LogP5.74
Rot. Bonds9

About 2-tert-butylperoxy-2-methylpropane;decanoic acid

2-tert-butylperoxy-2-methylpropane;decanoic acid (PubChem CID 159975474) has the molecular formula C18H38O4 and a molecular weight of 318.50 g/mol. Its IUPAC name is 2-tert-butylperoxy-2-methylpropane;decanoic acid.

Molecular Properties

Compound Name2-tert-butylperoxy-2-methylpropane;decanoic acid
PubChem CID159975474
Molecular FormulaC18H38O4
Molecular Weight318.50 g/mol
Exact Mass318.28
IUPAC Name2-tert-butylperoxy-2-methylpropane;decanoic acid
SMILESCC(C)(C)OOC(C)(C)C.CCCCCCCCCC(=O)O
InChIInChI=1S/C10H20O2.C8H18O2/c1-2-3-4-5-6-7-8-9-10(11)12;1-7(2,3)9-10-8(4,5)6/h2-9H2,1H3,(H,11,12);1-6H3
InChIKeyOFCGAKCSVKXPJK-UHFFFAOYSA-N
XLogP5.74
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.50
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

bis(decanoic acid);bis(octanoic acid)
CID 160578094
decanoic acid;bis(nonanoic acid)
CID 159376136
henicosane;tetracontanoic acid
CID 175935348
henicosane;tricosanoic acid
CID 175935357
decanoic acid;tetradecanoic acid
CID 87611521
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024
decanoic acid;bis(dodecanoic acid)
CID 88765096
bis(hexanedioic acid);bis(tridecane)
CID 173306988
decanedioic acid;nonane
CID 25154161
decanoic acid
CID 158633075
decanoic acid;hexanedioic acid
CID 87189912
dodecanoic acid
CID 158187269

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylperoxy-2-methylpropane;decanoic acid?
The IUPAC name of 2-tert-butylperoxy-2-methylpropane;decanoic acid (CID 159975474) is 2-tert-butylperoxy-2-methylpropane;decanoic acid.
What is the SMILES notation for 2-tert-butylperoxy-2-methylpropane;decanoic acid?
The canonical SMILES for 2-tert-butylperoxy-2-methylpropane;decanoic acid is CC(C)(C)OOC(C)(C)C.CCCCCCCCCC(=O)O.
What is the InChIKey of 2-tert-butylperoxy-2-methylpropane;decanoic acid?
The InChIKey is OFCGAKCSVKXPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2.C8H18O2/c1-2-3-4-5-6-7-8-9-10(11)12;1-7(2,3)9-10-8(4,5)6/h2-9H2,1H3,(H,11,12);1-6H3.
What are the key properties of 2-tert-butylperoxy-2-methylpropane;decanoic acid?
2-tert-butylperoxy-2-methylpropane;decanoic acid has a molecular weight of 318.50 g/mol, XLogP of 5.74, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylperoxy-2-methylpropane;decanoic acid is sourced from PubChem (CID 159975474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).