tripropan-2-yl 2-hydroperoxypropane-1,2,3-tricarboxylate

C15H26O8 — CID 87504133

IUPACtripropan-2-yl 2-hydroperoxypropane-1,2,3-tricarboxylate
SMILESCC(C)OC(=O)CC(CC(=O)OC(C)C)(OO)C(=O)OC(C)C
InChIInChI=1S/C15H26O8/c1-9(2)20-12(16)7-15(23-19,14(18)22-11(5)6)8-13(17)21-10(3)4/h9-11,19H,7-8H2,1-6H3
InChIKeyQDTDFJAETCYNIN-UHFFFAOYSA-N
MW334.37 g/mol
LogP1.85
Rot. Bonds9

About tripropan-2-yl 2-hydroperoxypropane-1,2,3-tricarboxylate

tripropan-2-yl 2-hydroperoxypropane-1,2,3-tricarboxylate (PubChem CID 87504133) has the molecular formula C15H26O8 and a molecular weight of 334.37 g/mol. Its IUPAC name is tripropan-2-yl 2-hydroperoxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametripropan-2-yl 2-hydroperoxypropane-1,2,3-tricarboxylate
PubChem CID87504133
Molecular FormulaC15H26O8
Molecular Weight334.37 g/mol
Exact Mass334.16
IUPAC Nametripropan-2-yl 2-hydroperoxypropane-1,2,3-tricarboxylate
SMILESCC(C)OC(=O)CC(CC(=O)OC(C)C)(OO)C(=O)OC(C)C
InChIInChI=1S/C15H26O8/c1-9(2)20-12(16)7-15(23-19,14(18)22-11(5)6)8-13(17)21-10(3)4/h9-11,19H,7-8H2,1-6H3
InChIKeyQDTDFJAETCYNIN-UHFFFAOYSA-N
XLogP1.85
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

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CID 121221515
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propan-2-yl (4R)-4,5-dimethyl-3-oxohexanoate
CID 58957795
propan-2-one;propan-2-yl propanoate
CID 161266557
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CID 87568455

Frequently Asked Questions

What is the IUPAC name of tripropan-2-yl 2-hydroperoxypropane-1,2,3-tricarboxylate?
The IUPAC name of tripropan-2-yl 2-hydroperoxypropane-1,2,3-tricarboxylate (CID 87504133) is tripropan-2-yl 2-hydroperoxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for tripropan-2-yl 2-hydroperoxypropane-1,2,3-tricarboxylate?
The canonical SMILES for tripropan-2-yl 2-hydroperoxypropane-1,2,3-tricarboxylate is CC(C)OC(=O)CC(CC(=O)OC(C)C)(OO)C(=O)OC(C)C.
What is the InChIKey of tripropan-2-yl 2-hydroperoxypropane-1,2,3-tricarboxylate?
The InChIKey is QDTDFJAETCYNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O8/c1-9(2)20-12(16)7-15(23-19,14(18)22-11(5)6)8-13(17)21-10(3)4/h9-11,19H,7-8H2,1-6H3.
What are the key properties of tripropan-2-yl 2-hydroperoxypropane-1,2,3-tricarboxylate?
tripropan-2-yl 2-hydroperoxypropane-1,2,3-tricarboxylate has a molecular weight of 334.37 g/mol, XLogP of 1.85, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tripropan-2-yl 2-hydroperoxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 87504133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).