2-[2-[2-(2-methylbutanoyloxy)ethylperoxy]ethyl]pentanoic acid

C14H26O6 — CID 21045121

IUPAC2-[2-[2-(2-methylbutanoyloxy)ethylperoxy]ethyl]pentanoic acid
SMILESCCCC(CCOOCCOC(=O)C(C)CC)C(=O)O
InChIInChI=1S/C14H26O6/c1-4-6-12(13(15)16)7-8-19-20-10-9-18-14(17)11(3)5-2/h11-12H,4-10H2,1-3H3,(H,15,16)
InChIKeyMJOJMWGHIQHAJU-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.41
Rot. Bonds12

About 2-[2-[2-(2-methylbutanoyloxy)ethylperoxy]ethyl]pentanoic acid

2-[2-[2-(2-methylbutanoyloxy)ethylperoxy]ethyl]pentanoic acid (PubChem CID 21045121) has the molecular formula C14H26O6 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-[2-[2-(2-methylbutanoyloxy)ethylperoxy]ethyl]pentanoic acid.

Molecular Properties

Compound Name2-[2-[2-(2-methylbutanoyloxy)ethylperoxy]ethyl]pentanoic acid
PubChem CID21045121
Molecular FormulaC14H26O6
Molecular Weight290.36 g/mol
Exact Mass290.17
IUPAC Name2-[2-[2-(2-methylbutanoyloxy)ethylperoxy]ethyl]pentanoic acid
SMILESCCCC(CCOOCCOC(=O)C(C)CC)C(=O)O
InChIInChI=1S/C14H26O6/c1-4-6-12(13(15)16)7-8-19-20-10-9-18-14(17)11(3)5-2/h11-12H,4-10H2,1-3H3,(H,15,16)
InChIKeyMJOJMWGHIQHAJU-UHFFFAOYSA-N
XLogP2.41
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-methylbutanoyloxy)ethylperoxy]ethyl]pentanoic acid?
The IUPAC name of 2-[2-[2-(2-methylbutanoyloxy)ethylperoxy]ethyl]pentanoic acid (CID 21045121) is 2-[2-[2-(2-methylbutanoyloxy)ethylperoxy]ethyl]pentanoic acid.
What is the SMILES notation for 2-[2-[2-(2-methylbutanoyloxy)ethylperoxy]ethyl]pentanoic acid?
The canonical SMILES for 2-[2-[2-(2-methylbutanoyloxy)ethylperoxy]ethyl]pentanoic acid is CCCC(CCOOCCOC(=O)C(C)CC)C(=O)O.
What is the InChIKey of 2-[2-[2-(2-methylbutanoyloxy)ethylperoxy]ethyl]pentanoic acid?
The InChIKey is MJOJMWGHIQHAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O6/c1-4-6-12(13(15)16)7-8-19-20-10-9-18-14(17)11(3)5-2/h11-12H,4-10H2,1-3H3,(H,15,16).
What are the key properties of 2-[2-[2-(2-methylbutanoyloxy)ethylperoxy]ethyl]pentanoic acid?
2-[2-[2-(2-methylbutanoyloxy)ethylperoxy]ethyl]pentanoic acid has a molecular weight of 290.36 g/mol, XLogP of 2.41, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-methylbutanoyloxy)ethylperoxy]ethyl]pentanoic acid is sourced from PubChem (CID 21045121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).