ethyl formate;7-oxabicyclo[2.2.1]heptane

C9H16O3 — CID 143754176

IUPACethyl formate;7-oxabicyclo[2.2.1]heptane
SMILESC1CC2CCC1O2.CCOC=O
InChIInChI=1S/C6H10O.C3H6O2/c1-2-6-4-3-5(1)7-6;1-2-5-3-4/h5-6H,1-4H2;3H,2H2,1H3
InChIKeyZTVJXSQMMDOIBF-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.51
Rot. Bonds2

About ethyl formate;7-oxabicyclo[2.2.1]heptane

ethyl formate;7-oxabicyclo[2.2.1]heptane (PubChem CID 143754176) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is ethyl formate;7-oxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Nameethyl formate;7-oxabicyclo[2.2.1]heptane
PubChem CID143754176
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Nameethyl formate;7-oxabicyclo[2.2.1]heptane
SMILESC1CC2CCC1O2.CCOC=O
InChIInChI=1S/C6H10O.C3H6O2/c1-2-6-4-3-5(1)7-6;1-2-5-3-4/h5-6H,1-4H2;3H,2H2,1H3
InChIKeyZTVJXSQMMDOIBF-UHFFFAOYSA-N
XLogP1.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl formate;7-oxabicyclo[2.2.1]heptane?
The IUPAC name of ethyl formate;7-oxabicyclo[2.2.1]heptane (CID 143754176) is ethyl formate;7-oxabicyclo[2.2.1]heptane.
What is the SMILES notation for ethyl formate;7-oxabicyclo[2.2.1]heptane?
The canonical SMILES for ethyl formate;7-oxabicyclo[2.2.1]heptane is C1CC2CCC1O2.CCOC=O.
What is the InChIKey of ethyl formate;7-oxabicyclo[2.2.1]heptane?
The InChIKey is ZTVJXSQMMDOIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O.C3H6O2/c1-2-6-4-3-5(1)7-6;1-2-5-3-4/h5-6H,1-4H2;3H,2H2,1H3.
What are the key properties of ethyl formate;7-oxabicyclo[2.2.1]heptane?
ethyl formate;7-oxabicyclo[2.2.1]heptane has a molecular weight of 172.22 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl formate;7-oxabicyclo[2.2.1]heptane is sourced from PubChem (CID 143754176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).