(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl) hydrogen carbonate

C8H12O4 — CID 19899883

IUPAC(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl) hydrogen carbonate
SMILESCC1CC2OC2CC1OC(=O)O
InChIInChI=1S/C8H12O4/c1-4-2-6-7(11-6)3-5(4)12-8(9)10/h4-7H,2-3H2,1H3,(H,9,10)
InChIKeyCPSSGKKWQLYMIE-UHFFFAOYSA-N
MW172.18 g/mol
LogP1.25
Rot. Bonds1

About (4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl) hydrogen carbonate

(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl) hydrogen carbonate (PubChem CID 19899883) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is (4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl) hydrogen carbonate.

Molecular Properties

Compound Name(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl) hydrogen carbonate
PubChem CID19899883
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl) hydrogen carbonate
SMILESCC1CC2OC2CC1OC(=O)O
InChIInChI=1S/C8H12O4/c1-4-2-6-7(11-6)3-5(4)12-8(9)10/h4-7H,2-3H2,1H3,(H,9,10)
InChIKeyCPSSGKKWQLYMIE-UHFFFAOYSA-N
XLogP1.25
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl) hydrogen carbonate?
The IUPAC name of (4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl) hydrogen carbonate (CID 19899883) is (4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl) hydrogen carbonate.
What is the SMILES notation for (4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl) hydrogen carbonate?
The canonical SMILES for (4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl) hydrogen carbonate is CC1CC2OC2CC1OC(=O)O.
What is the InChIKey of (4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl) hydrogen carbonate?
The InChIKey is CPSSGKKWQLYMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-4-2-6-7(11-6)3-5(4)12-8(9)10/h4-7H,2-3H2,1H3,(H,9,10).
What are the key properties of (4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl) hydrogen carbonate?
(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl) hydrogen carbonate has a molecular weight of 172.18 g/mol, XLogP of 1.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl) hydrogen carbonate is sourced from PubChem (CID 19899883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).