ethyl 7-oxabicyclo[4.1.0]heptane-1-carboxylate

C9H14O3 — CID 13186278

IUPACethyl 7-oxabicyclo[4.1.0]heptane-1-carboxylate
SMILESCCOC(=O)C12CCCCC1O2
InChIInChI=1S/C9H14O3/c1-2-11-8(10)9-6-4-3-5-7(9)12-9/h7H,2-6H2,1H3
InChIKeyIDLMZUYAWJZSCX-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.26
Rot. Bonds2

About ethyl 7-oxabicyclo[4.1.0]heptane-1-carboxylate

ethyl 7-oxabicyclo[4.1.0]heptane-1-carboxylate (PubChem CID 13186278) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is ethyl 7-oxabicyclo[4.1.0]heptane-1-carboxylate.

Molecular Properties

Compound Nameethyl 7-oxabicyclo[4.1.0]heptane-1-carboxylate
PubChem CID13186278
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Nameethyl 7-oxabicyclo[4.1.0]heptane-1-carboxylate
SMILESCCOC(=O)C12CCCCC1O2
InChIInChI=1S/C9H14O3/c1-2-11-8(10)9-6-4-3-5-7(9)12-9/h7H,2-6H2,1H3
InChIKeyIDLMZUYAWJZSCX-UHFFFAOYSA-N
XLogP1.26
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 1-oxaspiro[2.5]octane-2-carboxylate
CID 95588
Methyl 1-oxaspiro(2.5)octane-2-carboxylate
CID 304172
1-Oxaspiro[2.5]octane-2-carboxylic acid, 2-methyl-, ethyl ester
CID 15564975
Methyl 7-oxabicyclo(4.1.0)heptane-1-carboxylate
CID 11286596
2-Oxiranecarboxylic acid, 3-methyl-3-nonyl-, ethyl ester
CID 95643
1-Oxaspiro[2.5]octane-2-carboxylic acid
CID 410684
Ethyl 3-cyclohexyloxirane-2-carboxylate
CID 148747
Ethanone, 1-(7-oxabicyclo[4.1.0]hept-1-yl)-
CID 536253
Ethyl 2-ethyl-1-oxaspiro(2.5)octane-2-carboxylate
CID 228850
Butyl 1-oxaspiro[2.5]octane-2-carboxylate
CID 304168
Butyl 7-oxabicyclo[4.1.0]heptane-1-carboxylate
CID 260945
1-(1S,6R)-7-Oxabicyclo[4.1.0]hept-1-ylethanone
CID 11600683

Frequently Asked Questions

What is the IUPAC name of ethyl 7-oxabicyclo[4.1.0]heptane-1-carboxylate?
The IUPAC name of ethyl 7-oxabicyclo[4.1.0]heptane-1-carboxylate (CID 13186278) is ethyl 7-oxabicyclo[4.1.0]heptane-1-carboxylate.
What is the SMILES notation for ethyl 7-oxabicyclo[4.1.0]heptane-1-carboxylate?
The canonical SMILES for ethyl 7-oxabicyclo[4.1.0]heptane-1-carboxylate is CCOC(=O)C12CCCCC1O2.
What is the InChIKey of ethyl 7-oxabicyclo[4.1.0]heptane-1-carboxylate?
The InChIKey is IDLMZUYAWJZSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-2-11-8(10)9-6-4-3-5-7(9)12-9/h7H,2-6H2,1H3.
What are the key properties of ethyl 7-oxabicyclo[4.1.0]heptane-1-carboxylate?
ethyl 7-oxabicyclo[4.1.0]heptane-1-carboxylate has a molecular weight of 170.21 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-oxabicyclo[4.1.0]heptane-1-carboxylate is sourced from PubChem (CID 13186278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).