2-[1,1-bis(tert-butylperoxy)ethyl]pentanoic acid

C15H30O6 — CID 88814998

IUPAC2-[1,1-bis(tert-butylperoxy)ethyl]pentanoic acid
SMILESCCCC(C(=O)O)C(C)(OOC(C)(C)C)OOC(C)(C)C
InChIInChI=1S/C15H30O6/c1-9-10-11(12(16)17)15(8,20-18-13(2,3)4)21-19-14(5,6)7/h11H,9-10H2,1-8H3,(H,16,17)
InChIKeyCILDVWPXVNRLJZ-UHFFFAOYSA-N
MW306.40 g/mol
LogP3.70
Rot. Bonds8

About 2-[1,1-bis(tert-butylperoxy)ethyl]pentanoic acid

2-[1,1-bis(tert-butylperoxy)ethyl]pentanoic acid (PubChem CID 88814998) has the molecular formula C15H30O6 and a molecular weight of 306.40 g/mol. Its IUPAC name is 2-[1,1-bis(tert-butylperoxy)ethyl]pentanoic acid.

Molecular Properties

Compound Name2-[1,1-bis(tert-butylperoxy)ethyl]pentanoic acid
PubChem CID88814998
Molecular FormulaC15H30O6
Molecular Weight306.40 g/mol
Exact Mass306.20
IUPAC Name2-[1,1-bis(tert-butylperoxy)ethyl]pentanoic acid
SMILESCCCC(C(=O)O)C(C)(OOC(C)(C)C)OOC(C)(C)C
InChIInChI=1S/C15H30O6/c1-9-10-11(12(16)17)15(8,20-18-13(2,3)4)21-19-14(5,6)7/h11H,9-10H2,1-8H3,(H,16,17)
InChIKeyCILDVWPXVNRLJZ-UHFFFAOYSA-N
XLogP3.70
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

2-(2-tert-butylperoxypropan-2-yl)pentanoic acid
CID 175510137
2-tert-butylperoxy-2-methylpropane;2,2,3-trimethylhexanoic acid
CID 146295425
2-(trifluoromethyl)pentanoic acid
CID 20539748
3,3-dimethyl-2-propyl-4-silylpentanoic acid
CID 173117669
3,3-bis(butylperoxy)-2-ethylbutanoic acid
CID 23200609
3-hydroxy-3,6-dimethyl-2-propylheptanoic acid
CID 83042761
2-(2-tert-butylpentanoyloxy)butanoic acid
CID 89119130
tert-butyl 2-(2-iodopropan-2-yl)pentanoate
CID 88905157
(2R)-2-ethyl-3,3-dimethylbutanoic acid
CID 87414884
2-tert-butylperoxy-2-methylpropane;decanoic acid
CID 159975474
3-methyl-2-propylpentanoic acid
CID 54305821
tert-butyl ethaneperoxoate;2-ethylhexanoic acid
CID 175726450

Frequently Asked Questions

What is the IUPAC name of 2-[1,1-bis(tert-butylperoxy)ethyl]pentanoic acid?
The IUPAC name of 2-[1,1-bis(tert-butylperoxy)ethyl]pentanoic acid (CID 88814998) is 2-[1,1-bis(tert-butylperoxy)ethyl]pentanoic acid.
What is the SMILES notation for 2-[1,1-bis(tert-butylperoxy)ethyl]pentanoic acid?
The canonical SMILES for 2-[1,1-bis(tert-butylperoxy)ethyl]pentanoic acid is CCCC(C(=O)O)C(C)(OOC(C)(C)C)OOC(C)(C)C.
What is the InChIKey of 2-[1,1-bis(tert-butylperoxy)ethyl]pentanoic acid?
The InChIKey is CILDVWPXVNRLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O6/c1-9-10-11(12(16)17)15(8,20-18-13(2,3)4)21-19-14(5,6)7/h11H,9-10H2,1-8H3,(H,16,17).
What are the key properties of 2-[1,1-bis(tert-butylperoxy)ethyl]pentanoic acid?
2-[1,1-bis(tert-butylperoxy)ethyl]pentanoic acid has a molecular weight of 306.40 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1-bis(tert-butylperoxy)ethyl]pentanoic acid is sourced from PubChem (CID 88814998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).