2-(2-methylheptan-2-ylperoxycarbonyloxy)acetic acid

C11H20O6 — CID 22750591

IUPAC2-(2-methylheptan-2-ylperoxycarbonyloxy)acetic acid
SMILESCCCCCC(C)(C)OOC(=O)OCC(=O)O
InChIInChI=1S/C11H20O6/c1-4-5-6-7-11(2,3)17-16-10(14)15-8-9(12)13/h4-8H2,1-3H3,(H,12,13)
InChIKeyAOTNKFBVUQDLEZ-UHFFFAOYSA-N
MW248.27 g/mol
LogP2.51
Rot. Bonds8

About 2-(2-methylheptan-2-ylperoxycarbonyloxy)acetic acid

2-(2-methylheptan-2-ylperoxycarbonyloxy)acetic acid (PubChem CID 22750591) has the molecular formula C11H20O6 and a molecular weight of 248.27 g/mol. Its IUPAC name is 2-(2-methylheptan-2-ylperoxycarbonyloxy)acetic acid.

Molecular Properties

Compound Name2-(2-methylheptan-2-ylperoxycarbonyloxy)acetic acid
PubChem CID22750591
Molecular FormulaC11H20O6
Molecular Weight248.27 g/mol
Exact Mass248.13
IUPAC Name2-(2-methylheptan-2-ylperoxycarbonyloxy)acetic acid
SMILESCCCCCC(C)(C)OOC(=O)OCC(=O)O
InChIInChI=1S/C11H20O6/c1-4-5-6-7-11(2,3)17-16-10(14)15-8-9(12)13/h4-8H2,1-3H3,(H,12,13)
InChIKeyAOTNKFBVUQDLEZ-UHFFFAOYSA-N
XLogP2.51
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 52.51
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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Related Compounds

2-methylheptan-2-yloxy 2-(2-methylheptan-2-ylperoxycarbonyloxy)ethyl carbonate
CID 21289257
2-methylheptan-2-yloxy prop-2-enyl carbonate
CID 54006336
2-methylhexan-2-yloxy hydrogen carbonate
CID 87195122
2-methylheptan-2-yl tridecaneperoxoate
CID 101276266
2-methylhexan-2-yl nonaneperoxoate
CID 101276253
2-(2,2-dimethylheptylcarbamoylamino)oxyacetic acid
CID 113498388
2-methylpentan-2-yl 2-methylpentan-2-yloxy carbonate
CID 171749588
octadecyl 2-(2-methylheptan-2-yloxyperoxy)-2-oxoacetate
CID 23372244
2-methylpentan-2-yloxy 6-(2,4,4-trimethylpentan-2-ylperoxycarbonyloxy)hexyl carbonate
CID 139746819
(2,5-dimethyl-5-octan-2-yloxycarbonylperoxyhexan-2-yl)oxy octan-2-yl carbonate
CID 139887865
butan-2-yl 2-methylheptan-2-ylperoxy carbonate
CID 139911710
bis(2-methylnonan-2-yl) hydrogen phosphate
CID 22497522

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylheptan-2-ylperoxycarbonyloxy)acetic acid?
The IUPAC name of 2-(2-methylheptan-2-ylperoxycarbonyloxy)acetic acid (CID 22750591) is 2-(2-methylheptan-2-ylperoxycarbonyloxy)acetic acid.
What is the SMILES notation for 2-(2-methylheptan-2-ylperoxycarbonyloxy)acetic acid?
The canonical SMILES for 2-(2-methylheptan-2-ylperoxycarbonyloxy)acetic acid is CCCCCC(C)(C)OOC(=O)OCC(=O)O.
What is the InChIKey of 2-(2-methylheptan-2-ylperoxycarbonyloxy)acetic acid?
The InChIKey is AOTNKFBVUQDLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O6/c1-4-5-6-7-11(2,3)17-16-10(14)15-8-9(12)13/h4-8H2,1-3H3,(H,12,13).
What are the key properties of 2-(2-methylheptan-2-ylperoxycarbonyloxy)acetic acid?
2-(2-methylheptan-2-ylperoxycarbonyloxy)acetic acid has a molecular weight of 248.27 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylheptan-2-ylperoxycarbonyloxy)acetic acid is sourced from PubChem (CID 22750591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).