ethyl 7-oxabicyclo[2.2.1]hept-2-ene-1-carboxylate

C9H12O3 — CID 22672679

IUPACethyl 7-oxabicyclo[2.2.1]hept-2-ene-1-carboxylate
SMILESCCOC(=O)C12C=CC(CC1)O2
InChIInChI=1S/C9H12O3/c1-2-11-8(10)9-5-3-7(12-9)4-6-9/h3,5,7H,2,4,6H2,1H3
InChIKeyMQNRGNXXMNVPBF-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.04
Rot. Bonds2

About ethyl 7-oxabicyclo[2.2.1]hept-2-ene-1-carboxylate

ethyl 7-oxabicyclo[2.2.1]hept-2-ene-1-carboxylate (PubChem CID 22672679) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is ethyl 7-oxabicyclo[2.2.1]hept-2-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 7-oxabicyclo[2.2.1]hept-2-ene-1-carboxylate
PubChem CID22672679
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Nameethyl 7-oxabicyclo[2.2.1]hept-2-ene-1-carboxylate
SMILESCCOC(=O)C12C=CC(CC1)O2
InChIInChI=1S/C9H12O3/c1-2-11-8(10)9-5-3-7(12-9)4-6-9/h3,5,7H,2,4,6H2,1H3
InChIKeyMQNRGNXXMNVPBF-UHFFFAOYSA-N
XLogP1.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3'aR,5R,7'aS)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-5,5'-4,7a-dihydro-3aH-1,3-benzodioxole]-4-one
CID 46230253
7-Oxabicyclo[2.2.1]-heptenic acid
CID 18690630
2-Oxabicyclo[2.2.1]hept-5-ene-3-carboxylic acid
CID 70017057
Tert-butyl 5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene-1-carboxylate
CID 60099183
[(3aR,6R,6aR)-2-oxo-3,3a,6,6a-tetrahydrocyclopenta[b]furan-6-yl] acetate
CID 10821282
(5S,10S)-10-methyl-1,9-dioxaspiro[4.5]dec-6-en-2-one
CID 11019250
Ethyl 5-ethenyl-2-methyloxolane-2-carboxylate
CID 20191559
Methyl 7-oxabicyclo[2.2.1]hept-2-ene-1-carboxylate
CID 20239733
Tert-butyl 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate
CID 22619004
Ethyl 2-oxabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 66874278
Methyl 2-oxabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 66874392
Ethyl 3-methyl-2-oxabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 66874541

Frequently Asked Questions

What is the IUPAC name of ethyl 7-oxabicyclo[2.2.1]hept-2-ene-1-carboxylate?
The IUPAC name of ethyl 7-oxabicyclo[2.2.1]hept-2-ene-1-carboxylate (CID 22672679) is ethyl 7-oxabicyclo[2.2.1]hept-2-ene-1-carboxylate.
What is the SMILES notation for ethyl 7-oxabicyclo[2.2.1]hept-2-ene-1-carboxylate?
The canonical SMILES for ethyl 7-oxabicyclo[2.2.1]hept-2-ene-1-carboxylate is CCOC(=O)C12C=CC(CC1)O2.
What is the InChIKey of ethyl 7-oxabicyclo[2.2.1]hept-2-ene-1-carboxylate?
The InChIKey is MQNRGNXXMNVPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-2-11-8(10)9-5-3-7(12-9)4-6-9/h3,5,7H,2,4,6H2,1H3.
What are the key properties of ethyl 7-oxabicyclo[2.2.1]hept-2-ene-1-carboxylate?
ethyl 7-oxabicyclo[2.2.1]hept-2-ene-1-carboxylate has a molecular weight of 168.19 g/mol, XLogP of 1.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-oxabicyclo[2.2.1]hept-2-ene-1-carboxylate is sourced from PubChem (CID 22672679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).