carbonic acid;bis((1-hydroperoxy-2,2,4-trimethylpentan-3-yl) 2-methylpropanoate)

C26H52O14 — CID 173415673

IUPACcarbonic acid;bis((1-hydroperoxy-2,2,4-trimethylpentan-3-yl) 2-methylpropanoate)
SMILESCC(C)C(=O)OC(C(C)C)C(C)(C)COO.CC(C)C(=O)OC(C(C)C)C(C)(C)COO.O=C(O)O.O=C(O)O
InChIInChI=1S/2C12H24O4.2CH2O3/c2*1-8(2)10(12(5,6)7-15-14)16-11(13)9(3)4;2*2-1(3)4/h2*8-10,14H,7H2,1-6H3;2*(H2,2,3,4)
InChIKeyHQFZNBRBWNHVJC-UHFFFAOYSA-N
MW588.69 g/mol
LogP5.90
Rot. Bonds12

About carbonic acid;bis((1-hydroperoxy-2,2,4-trimethylpentan-3-yl) 2-methylpropanoate)

carbonic acid;bis((1-hydroperoxy-2,2,4-trimethylpentan-3-yl) 2-methylpropanoate) (PubChem CID 173415673) has the molecular formula C26H52O14 and a molecular weight of 588.69 g/mol. Its IUPAC name is carbonic acid;bis((1-hydroperoxy-2,2,4-trimethylpentan-3-yl) 2-methylpropanoate).

Molecular Properties

Compound Namecarbonic acid;bis((1-hydroperoxy-2,2,4-trimethylpentan-3-yl) 2-methylpropanoate)
PubChem CID173415673
Molecular FormulaC26H52O14
Molecular Weight588.69 g/mol
Exact Mass588.34
IUPAC Namecarbonic acid;bis((1-hydroperoxy-2,2,4-trimethylpentan-3-yl) 2-methylpropanoate)
SMILESCC(C)C(=O)OC(C(C)C)C(C)(C)COO.CC(C)C(=O)OC(C(C)C)C(C)(C)COO.O=C(O)O.O=C(O)O
InChIInChI=1S/2C12H24O4.2CH2O3/c2*1-8(2)10(12(5,6)7-15-14)16-11(13)9(3)4;2*2-1(3)4/h2*8-10,14H,7H2,1-6H3;2*(H2,2,3,4)
InChIKeyHQFZNBRBWNHVJC-UHFFFAOYSA-N
XLogP5.90
TPSA226.58 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500588.69
LogP ≤ 55.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate
CID 6999620
4-oxo-4-[2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentoxy]butanoic acid
CID 57044388
[(3S)-3-methoxy-2,2,4-trimethylpentyl] 2-methylpropanoate
CID 89335990
bis[2,2,4-trimethyl-1-(2-methylpropanoyloxy)pentan-3-yl] benzene-1,2-dicarboxylate
CID 67882160
(3-hexanoyloxy-2,2,4-trimethylpentyl) hexanoate
CID 91382108
[2,2-dimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate
CID 23464144
[1-(3,3-dimethylbutan-2-yloxy)-1-oxopropan-2-yl] 2-methylpropanoate
CID 157440334
[2-(dichloroamino)-2-methylpropyl] 2-methylpropanoate
CID 54560642
(2S)-2,5,5-trimethyl-2-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]hexanoic acid
CID 87295524
(1-hydroxy-2,2-dimethylhexan-3-yl) 2-methylpropanoate
CID 3020767
[2,2,4-trimethyl-3-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate
CID 20838425
4,4-dimethylhexan-2-yl 2-methylpropanoate
CID 89041122

Frequently Asked Questions

What is the IUPAC name of carbonic acid;bis((1-hydroperoxy-2,2,4-trimethylpentan-3-yl) 2-methylpropanoate)?
The IUPAC name of carbonic acid;bis((1-hydroperoxy-2,2,4-trimethylpentan-3-yl) 2-methylpropanoate) (CID 173415673) is carbonic acid;bis((1-hydroperoxy-2,2,4-trimethylpentan-3-yl) 2-methylpropanoate).
What is the SMILES notation for carbonic acid;bis((1-hydroperoxy-2,2,4-trimethylpentan-3-yl) 2-methylpropanoate)?
The canonical SMILES for carbonic acid;bis((1-hydroperoxy-2,2,4-trimethylpentan-3-yl) 2-methylpropanoate) is CC(C)C(=O)OC(C(C)C)C(C)(C)COO.CC(C)C(=O)OC(C(C)C)C(C)(C)COO.O=C(O)O.O=C(O)O.
What is the InChIKey of carbonic acid;bis((1-hydroperoxy-2,2,4-trimethylpentan-3-yl) 2-methylpropanoate)?
The InChIKey is HQFZNBRBWNHVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H24O4.2CH2O3/c2*1-8(2)10(12(5,6)7-15-14)16-11(13)9(3)4;2*2-1(3)4/h2*8-10,14H,7H2,1-6H3;2*(H2,2,3,4).
What are the key properties of carbonic acid;bis((1-hydroperoxy-2,2,4-trimethylpentan-3-yl) 2-methylpropanoate)?
carbonic acid;bis((1-hydroperoxy-2,2,4-trimethylpentan-3-yl) 2-methylpropanoate) has a molecular weight of 588.69 g/mol, XLogP of 5.90, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;bis((1-hydroperoxy-2,2,4-trimethylpentan-3-yl) 2-methylpropanoate) is sourced from PubChem (CID 173415673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).