(5-carboxyoxy-2-propan-2-yl-1,3-dioxolan-4-yl) hydrogen carbonate

C8H12O8 — CID 67903554

IUPAC(5-carboxyoxy-2-propan-2-yl-1,3-dioxolan-4-yl) hydrogen carbonate
SMILESCC(C)C1OC(OC(=O)O)C(OC(=O)O)O1
InChIInChI=1S/C8H12O8/c1-3(2)4-13-5(15-7(9)10)6(14-4)16-8(11)12/h3-6H,1-2H3,(H,9,10)(H,11,12)
InChIKeyBFEVWQIMFMCUQO-UHFFFAOYSA-N
MW236.18 g/mol
LogP1.06
Rot. Bonds3

About (5-carboxyoxy-2-propan-2-yl-1,3-dioxolan-4-yl) hydrogen carbonate

(5-carboxyoxy-2-propan-2-yl-1,3-dioxolan-4-yl) hydrogen carbonate (PubChem CID 67903554) has the molecular formula C8H12O8 and a molecular weight of 236.18 g/mol. Its IUPAC name is (5-carboxyoxy-2-propan-2-yl-1,3-dioxolan-4-yl) hydrogen carbonate.

Molecular Properties

Compound Name(5-carboxyoxy-2-propan-2-yl-1,3-dioxolan-4-yl) hydrogen carbonate
PubChem CID67903554
Molecular FormulaC8H12O8
Molecular Weight236.18 g/mol
Exact Mass236.05
IUPAC Name(5-carboxyoxy-2-propan-2-yl-1,3-dioxolan-4-yl) hydrogen carbonate
SMILESCC(C)C1OC(OC(=O)O)C(OC(=O)O)O1
InChIInChI=1S/C8H12O8/c1-3(2)4-13-5(15-7(9)10)6(14-4)16-8(11)12/h3-6H,1-2H3,(H,9,10)(H,11,12)
InChIKeyBFEVWQIMFMCUQO-UHFFFAOYSA-N
XLogP1.06
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.18
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-carboxyoxy-2-propan-2-yl-1,3-dioxolan-4-yl) hydrogen carbonate?
The IUPAC name of (5-carboxyoxy-2-propan-2-yl-1,3-dioxolan-4-yl) hydrogen carbonate (CID 67903554) is (5-carboxyoxy-2-propan-2-yl-1,3-dioxolan-4-yl) hydrogen carbonate.
What is the SMILES notation for (5-carboxyoxy-2-propan-2-yl-1,3-dioxolan-4-yl) hydrogen carbonate?
The canonical SMILES for (5-carboxyoxy-2-propan-2-yl-1,3-dioxolan-4-yl) hydrogen carbonate is CC(C)C1OC(OC(=O)O)C(OC(=O)O)O1.
What is the InChIKey of (5-carboxyoxy-2-propan-2-yl-1,3-dioxolan-4-yl) hydrogen carbonate?
The InChIKey is BFEVWQIMFMCUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O8/c1-3(2)4-13-5(15-7(9)10)6(14-4)16-8(11)12/h3-6H,1-2H3,(H,9,10)(H,11,12).
What are the key properties of (5-carboxyoxy-2-propan-2-yl-1,3-dioxolan-4-yl) hydrogen carbonate?
(5-carboxyoxy-2-propan-2-yl-1,3-dioxolan-4-yl) hydrogen carbonate has a molecular weight of 236.18 g/mol, XLogP of 1.06, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-carboxyoxy-2-propan-2-yl-1,3-dioxolan-4-yl) hydrogen carbonate is sourced from PubChem (CID 67903554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).