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

C8H12O3 — CID 88843627

IUPAC(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl) formate
SMILESCC1CC2OC2CC1OC=O
InChIInChI=1S/C8H12O3/c1-5-2-7-8(11-7)3-6(5)10-4-9/h4-8H,2-3H2,1H3
InChIKeyDEXQLHHLIPGWGA-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.73
Rot. Bonds2

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

(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl) formate (PubChem CID 88843627) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is (4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl) formate.

Molecular Properties

Compound Name(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl) formate
PubChem CID88843627
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl) formate
SMILESCC1CC2OC2CC1OC=O
InChIInChI=1S/C8H12O3/c1-5-2-7-8(11-7)3-6(5)10-4-9/h4-8H,2-3H2,1H3
InChIKeyDEXQLHHLIPGWGA-UHFFFAOYSA-N
XLogP0.73
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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) formate?
The IUPAC name of (4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl) formate (CID 88843627) is (4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl) formate.
What is the SMILES notation for (4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl) formate?
The canonical SMILES for (4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl) formate is CC1CC2OC2CC1OC=O.
What is the InChIKey of (4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl) formate?
The InChIKey is DEXQLHHLIPGWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-5-2-7-8(11-7)3-6(5)10-4-9/h4-8H,2-3H2,1H3.
What are the key properties of (4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl) formate?
(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl) formate has a molecular weight of 156.18 g/mol, XLogP of 0.73, 2 rotatable bonds, 0 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) formate is sourced from PubChem (CID 88843627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).