(4-carboxyoxy-2-methylpentan-2-yl)oxy hydrogen carbonate

C8H14O7 — CID 23183839

IUPAC(4-carboxyoxy-2-methylpentan-2-yl)oxy hydrogen carbonate
SMILESCC(CC(C)(C)OOC(=O)O)OC(=O)O
InChIInChI=1S/C8H14O7/c1-5(13-6(9)10)4-8(2,3)15-14-7(11)12/h5H,4H2,1-3H3,(H,9,10)(H,11,12)
InChIKeyHJERVOLPFLYZKO-UHFFFAOYSA-N
MW222.19 g/mol
LogP1.86
Rot. Bonds5

About (4-carboxyoxy-2-methylpentan-2-yl)oxy hydrogen carbonate

(4-carboxyoxy-2-methylpentan-2-yl)oxy hydrogen carbonate (PubChem CID 23183839) has the molecular formula C8H14O7 and a molecular weight of 222.19 g/mol. Its IUPAC name is (4-carboxyoxy-2-methylpentan-2-yl)oxy hydrogen carbonate.

Molecular Properties

Compound Name(4-carboxyoxy-2-methylpentan-2-yl)oxy hydrogen carbonate
PubChem CID23183839
Molecular FormulaC8H14O7
Molecular Weight222.19 g/mol
Exact Mass222.07
IUPAC Name(4-carboxyoxy-2-methylpentan-2-yl)oxy hydrogen carbonate
SMILESCC(CC(C)(C)OOC(=O)O)OC(=O)O
InChIInChI=1S/C8H14O7/c1-5(13-6(9)10)4-8(2,3)15-14-7(11)12/h5H,4H2,1-3H3,(H,9,10)(H,11,12)
InChIKeyHJERVOLPFLYZKO-UHFFFAOYSA-N
XLogP1.86
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.19
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-carboxyoxy-2-methylpentan-2-yl)oxy hydrogen carbonate?
The IUPAC name of (4-carboxyoxy-2-methylpentan-2-yl)oxy hydrogen carbonate (CID 23183839) is (4-carboxyoxy-2-methylpentan-2-yl)oxy hydrogen carbonate.
What is the SMILES notation for (4-carboxyoxy-2-methylpentan-2-yl)oxy hydrogen carbonate?
The canonical SMILES for (4-carboxyoxy-2-methylpentan-2-yl)oxy hydrogen carbonate is CC(CC(C)(C)OOC(=O)O)OC(=O)O.
What is the InChIKey of (4-carboxyoxy-2-methylpentan-2-yl)oxy hydrogen carbonate?
The InChIKey is HJERVOLPFLYZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O7/c1-5(13-6(9)10)4-8(2,3)15-14-7(11)12/h5H,4H2,1-3H3,(H,9,10)(H,11,12).
What are the key properties of (4-carboxyoxy-2-methylpentan-2-yl)oxy hydrogen carbonate?
(4-carboxyoxy-2-methylpentan-2-yl)oxy hydrogen carbonate has a molecular weight of 222.19 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carboxyoxy-2-methylpentan-2-yl)oxy hydrogen carbonate is sourced from PubChem (CID 23183839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).