2-hydroxy-2-(2-oxo-2-pentylperoxyethyl)butanedioic acid

C11H18O8 — CID 150843708

IUPAC2-hydroxy-2-(2-oxo-2-pentylperoxyethyl)butanedioic acid
SMILESCCCCCOOC(=O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C11H18O8/c1-2-3-4-5-18-19-9(14)7-11(17,10(15)16)6-8(12)13/h17H,2-7H2,1H3,(H,12,13)(H,15,16)
InChIKeyKONUTAVPPRODEM-UHFFFAOYSA-N
MW278.26 g/mol
LogP0.33
Rot. Bonds10

About 2-hydroxy-2-(2-oxo-2-pentylperoxyethyl)butanedioic acid

2-hydroxy-2-(2-oxo-2-pentylperoxyethyl)butanedioic acid (PubChem CID 150843708) has the molecular formula C11H18O8 and a molecular weight of 278.26 g/mol. Its IUPAC name is 2-hydroxy-2-(2-oxo-2-pentylperoxyethyl)butanedioic acid.

Molecular Properties

Compound Name2-hydroxy-2-(2-oxo-2-pentylperoxyethyl)butanedioic acid
PubChem CID150843708
Molecular FormulaC11H18O8
Molecular Weight278.26 g/mol
Exact Mass278.10
IUPAC Name2-hydroxy-2-(2-oxo-2-pentylperoxyethyl)butanedioic acid
SMILESCCCCCOOC(=O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C11H18O8/c1-2-3-4-5-18-19-9(14)7-11(17,10(15)16)6-8(12)13/h17H,2-7H2,1H3,(H,12,13)(H,15,16)
InChIKeyKONUTAVPPRODEM-UHFFFAOYSA-N
XLogP0.33
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

2-(2-hexacosoxy-2-oxoethyl)-2-hydroxybutanedioic acid
CID 175138993
2-hydroxy-2-(2-oxo-2-tetracosoxyethyl)butanedioic acid
CID 175141883
2-(2-dodecoxy-2-oxoethyl)-4-ethylperoxy-2-hydroxy-4-oxobutanoic acid
CID 87408564
potassium;hydride;2-hydroxy-2-(2-oxo-2-tetracosoxyethyl)butanedioic acid
CID 175141882
dioctyl butanedioate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 175125683
2-[2-[2-[3-carboxy-2-(carboxymethyl)-2-hydroxypropanoyl]peroxyethylperoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
CID 59294795
4-oxo-4-pentylperoxybutanoic acid
CID 91029083
2-(2-butoxy-2-oxoethyl)-4-decoxy-2-hydroxy-4-oxobutanoic acid
CID 150169432
2-[2-[4-(3,4-dicarboxy-3-hydroxybutanoyl)oxybutoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
CID 87105264
2-hydroxypropane-1,2,3-tricarboxylic acid;octanoic acid
CID 161458349
2-(2-decoxy-2-oxoethyl)-2-hydroxy-4-oxo-4-propoxybutanoic acid
CID 151183118
sodium;2-(2-dodecanoyloxy-2-oxoethyl)-2-hydroxybutanedioic acid;hydride
CID 174833504

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-(2-oxo-2-pentylperoxyethyl)butanedioic acid?
The IUPAC name of 2-hydroxy-2-(2-oxo-2-pentylperoxyethyl)butanedioic acid (CID 150843708) is 2-hydroxy-2-(2-oxo-2-pentylperoxyethyl)butanedioic acid.
What is the SMILES notation for 2-hydroxy-2-(2-oxo-2-pentylperoxyethyl)butanedioic acid?
The canonical SMILES for 2-hydroxy-2-(2-oxo-2-pentylperoxyethyl)butanedioic acid is CCCCCOOC(=O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxy-2-(2-oxo-2-pentylperoxyethyl)butanedioic acid?
The InChIKey is KONUTAVPPRODEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O8/c1-2-3-4-5-18-19-9(14)7-11(17,10(15)16)6-8(12)13/h17H,2-7H2,1H3,(H,12,13)(H,15,16).
What are the key properties of 2-hydroxy-2-(2-oxo-2-pentylperoxyethyl)butanedioic acid?
2-hydroxy-2-(2-oxo-2-pentylperoxyethyl)butanedioic acid has a molecular weight of 278.26 g/mol, XLogP of 0.33, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-(2-oxo-2-pentylperoxyethyl)butanedioic acid is sourced from PubChem (CID 150843708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).