tributyl 2-hydroperoxyheptane-1,2,3-tricarboxylate

C22H40O8 — CID 174781934

IUPACtributyl 2-hydroperoxyheptane-1,2,3-tricarboxylate
SMILESCCCCOC(=O)CC(OO)(C(=O)OCCCC)C(CCCC)C(=O)OCCCC
InChIInChI=1S/C22H40O8/c1-5-9-13-18(20(24)28-15-11-7-3)22(30-26,21(25)29-16-12-8-4)17-19(23)27-14-10-6-2/h18,26H,5-17H2,1-4H3
InChIKeyZCNFIUAQOQHLIU-UHFFFAOYSA-N
MW432.55 g/mol
LogP4.44
Rot. Bonds18

About tributyl 2-hydroperoxyheptane-1,2,3-tricarboxylate

tributyl 2-hydroperoxyheptane-1,2,3-tricarboxylate (PubChem CID 174781934) has the molecular formula C22H40O8 and a molecular weight of 432.55 g/mol. Its IUPAC name is tributyl 2-hydroperoxyheptane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametributyl 2-hydroperoxyheptane-1,2,3-tricarboxylate
PubChem CID174781934
Molecular FormulaC22H40O8
Molecular Weight432.55 g/mol
Exact Mass432.27
IUPAC Nametributyl 2-hydroperoxyheptane-1,2,3-tricarboxylate
SMILESCCCCOC(=O)CC(OO)(C(=O)OCCCC)C(CCCC)C(=O)OCCCC
InChIInChI=1S/C22H40O8/c1-5-9-13-18(20(24)28-15-11-7-3)22(30-26,21(25)29-16-12-8-4)17-19(23)27-14-10-6-2/h18,26H,5-17H2,1-4H3
InChIKeyZCNFIUAQOQHLIU-UHFFFAOYSA-N
XLogP4.44
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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

tributyl 2-hydroxynonane-1,2,3-tricarboxylate
CID 155672498
butyl 3,3-dihydroxybutanoate
CID 166790981
tributyl 2-hydroxypropane-1,2,3-tricarboxylate;hydrate
CID 141282319
tributyl 2-hydroxy-4-oxopentane-1,2,3-tricarboxylate
CID 10222764
butyl 2-(trifluoromethyl)octanoate
CID 87943129
2-O-butyl 1-O,3-O-diheptyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 126563397
2-hydroperoxyethyl 2-tert-butylhexanoate
CID 175037363
butyl 2-hydroperoxy-2-methylpropanoate
CID 71381107
butyl 3-hydroxy-3-methylbutanoate
CID 54482919
butyl 2-butylhexanoate;stannane
CID 172996715
tributyl 2-pentoxypropane-1,2,3-tricarboxylate
CID 87499895
butyl 3,3-dibutylheptanoate
CID 87595371

Frequently Asked Questions

What is the IUPAC name of tributyl 2-hydroperoxyheptane-1,2,3-tricarboxylate?
The IUPAC name of tributyl 2-hydroperoxyheptane-1,2,3-tricarboxylate (CID 174781934) is tributyl 2-hydroperoxyheptane-1,2,3-tricarboxylate.
What is the SMILES notation for tributyl 2-hydroperoxyheptane-1,2,3-tricarboxylate?
The canonical SMILES for tributyl 2-hydroperoxyheptane-1,2,3-tricarboxylate is CCCCOC(=O)CC(OO)(C(=O)OCCCC)C(CCCC)C(=O)OCCCC.
What is the InChIKey of tributyl 2-hydroperoxyheptane-1,2,3-tricarboxylate?
The InChIKey is ZCNFIUAQOQHLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O8/c1-5-9-13-18(20(24)28-15-11-7-3)22(30-26,21(25)29-16-12-8-4)17-19(23)27-14-10-6-2/h18,26H,5-17H2,1-4H3.
What are the key properties of tributyl 2-hydroperoxyheptane-1,2,3-tricarboxylate?
tributyl 2-hydroperoxyheptane-1,2,3-tricarboxylate has a molecular weight of 432.55 g/mol, XLogP of 4.44, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl 2-hydroperoxyheptane-1,2,3-tricarboxylate is sourced from PubChem (CID 174781934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).