(2-methylpyran-2-yl) hydrogen carbonate

C7H8O4 — CID 70440239

IUPAC(2-methylpyran-2-yl) hydrogen carbonate
SMILESCC1(OC(=O)O)C=CC=CO1
InChIInChI=1S/C7H8O4/c1-7(11-6(8)9)4-2-3-5-10-7/h2-5H,1H3,(H,8,9)
InChIKeyJTSDQYYLSCZYGM-UHFFFAOYSA-N
MW156.14 g/mol
LogP1.50
Rot. Bonds1

About (2-methylpyran-2-yl) hydrogen carbonate

(2-methylpyran-2-yl) hydrogen carbonate (PubChem CID 70440239) has the molecular formula C7H8O4 and a molecular weight of 156.14 g/mol. Its IUPAC name is (2-methylpyran-2-yl) hydrogen carbonate.

Molecular Properties

Compound Name(2-methylpyran-2-yl) hydrogen carbonate
PubChem CID70440239
Molecular FormulaC7H8O4
Molecular Weight156.14 g/mol
Exact Mass156.04
IUPAC Name(2-methylpyran-2-yl) hydrogen carbonate
SMILESCC1(OC(=O)O)C=CC=CO1
InChIInChI=1S/C7H8O4/c1-7(11-6(8)9)4-2-3-5-10-7/h2-5H,1H3,(H,8,9)
InChIKeyJTSDQYYLSCZYGM-UHFFFAOYSA-N
XLogP1.50
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-methylpyran-2-yl) hydrogen carbonate?
The IUPAC name of (2-methylpyran-2-yl) hydrogen carbonate (CID 70440239) is (2-methylpyran-2-yl) hydrogen carbonate.
What is the SMILES notation for (2-methylpyran-2-yl) hydrogen carbonate?
The canonical SMILES for (2-methylpyran-2-yl) hydrogen carbonate is CC1(OC(=O)O)C=CC=CO1.
What is the InChIKey of (2-methylpyran-2-yl) hydrogen carbonate?
The InChIKey is JTSDQYYLSCZYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O4/c1-7(11-6(8)9)4-2-3-5-10-7/h2-5H,1H3,(H,8,9).
What are the key properties of (2-methylpyran-2-yl) hydrogen carbonate?
(2-methylpyran-2-yl) hydrogen carbonate has a molecular weight of 156.14 g/mol, XLogP of 1.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylpyran-2-yl) hydrogen carbonate is sourced from PubChem (CID 70440239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).