(4-carboxyoxy-2-methylbutan-2-yl) hydrogen carbonate

C7H12O6 — CID 87059892

IUPAC(4-carboxyoxy-2-methylbutan-2-yl) hydrogen carbonate
SMILESCC(C)(CCOC(=O)O)OC(=O)O
InChIInChI=1S/C7H12O6/c1-7(2,13-6(10)11)3-4-12-5(8)9/h3-4H2,1-2H3,(H,8,9)(H,10,11)
InChIKeyDSPMDGOREIHNTP-UHFFFAOYSA-N
MW192.17 g/mol
LogP1.54
Rot. Bonds4

About (4-carboxyoxy-2-methylbutan-2-yl) hydrogen carbonate

(4-carboxyoxy-2-methylbutan-2-yl) hydrogen carbonate (PubChem CID 87059892) has the molecular formula C7H12O6 and a molecular weight of 192.17 g/mol. Its IUPAC name is (4-carboxyoxy-2-methylbutan-2-yl) hydrogen carbonate.

Molecular Properties

Compound Name(4-carboxyoxy-2-methylbutan-2-yl) hydrogen carbonate
PubChem CID87059892
Molecular FormulaC7H12O6
Molecular Weight192.17 g/mol
Exact Mass192.06
IUPAC Name(4-carboxyoxy-2-methylbutan-2-yl) hydrogen carbonate
SMILESCC(C)(CCOC(=O)O)OC(=O)O
InChIInChI=1S/C7H12O6/c1-7(2,13-6(10)11)3-4-12-5(8)9/h3-4H2,1-2H3,(H,8,9)(H,10,11)
InChIKeyDSPMDGOREIHNTP-UHFFFAOYSA-N
XLogP1.54
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-carboxyoxy-2-methylbutan-2-yl) hydrogen carbonate?
The IUPAC name of (4-carboxyoxy-2-methylbutan-2-yl) hydrogen carbonate (CID 87059892) is (4-carboxyoxy-2-methylbutan-2-yl) hydrogen carbonate.
What is the SMILES notation for (4-carboxyoxy-2-methylbutan-2-yl) hydrogen carbonate?
The canonical SMILES for (4-carboxyoxy-2-methylbutan-2-yl) hydrogen carbonate is CC(C)(CCOC(=O)O)OC(=O)O.
What is the InChIKey of (4-carboxyoxy-2-methylbutan-2-yl) hydrogen carbonate?
The InChIKey is DSPMDGOREIHNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O6/c1-7(2,13-6(10)11)3-4-12-5(8)9/h3-4H2,1-2H3,(H,8,9)(H,10,11).
What are the key properties of (4-carboxyoxy-2-methylbutan-2-yl) hydrogen carbonate?
(4-carboxyoxy-2-methylbutan-2-yl) hydrogen carbonate has a molecular weight of 192.17 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carboxyoxy-2-methylbutan-2-yl) hydrogen carbonate is sourced from PubChem (CID 87059892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).