ethyl 2-oxabicyclo[4.1.0]heptane-7-carboxylate

C9H14O3 — CID 13065897

IUPACethyl 2-oxabicyclo[4.1.0]heptane-7-carboxylate
SMILESCCOC(=O)C1C2CCCOC21
InChIInChI=1S/C9H14O3/c1-2-11-9(10)7-6-4-3-5-12-8(6)7/h6-8H,2-5H2,1H3
InChIKeyVWTGCGVIXDXFTO-UHFFFAOYSA-N
MW170.21 g/mol
LogP0.97
Rot. Bonds2

About ethyl 2-oxabicyclo[4.1.0]heptane-7-carboxylate

ethyl 2-oxabicyclo[4.1.0]heptane-7-carboxylate (PubChem CID 13065897) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is ethyl 2-oxabicyclo[4.1.0]heptane-7-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxabicyclo[4.1.0]heptane-7-carboxylate
PubChem CID13065897
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Nameethyl 2-oxabicyclo[4.1.0]heptane-7-carboxylate
SMILESCCOC(=O)C1C2CCCOC21
InChIInChI=1S/C9H14O3/c1-2-11-9(10)7-6-4-3-5-12-8(6)7/h6-8H,2-5H2,1H3
InChIKeyVWTGCGVIXDXFTO-UHFFFAOYSA-N
XLogP0.97
TPSA35.53 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 ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 7-oxabicyclo[4.1.0]heptane-2-carboxylate
CID 59051380
rac-(1R,6R,7R)-2-oxabicyclo(4.1.0)heptane-7-carboxylic acid
CID 12666678
Ethyl 2-(4-methyloxan-2-yl)acetate
CID 14334411
ethyl (1R,6R,7R)-2-oxabicyclo[4.1.0]heptane-7-carboxylate
CID 13065901
ethyl (1S,6S,7S)-7-methyl-2-oxabicyclo[4.1.0]heptane-7-carboxylate
CID 134941284
[(2S,3R,4R,5S)-2,3,5-trimethyl-7-oxooxepan-4-yl] acetate
CID 139051212
[(2S,3R,4R)-2,3-dimethyl-7-oxooxepan-4-yl] acetate
CID 139051215
ethyl (1R,6S,7S)-6-ethyl-2-oxabicyclo[4.1.0]heptane-7-carboxylate
CID 10608022
ethyl (1R,6S,7S)-6-propyl-2-oxabicyclo[4.1.0]heptane-7-carboxylate
CID 10751038
ethyl 2-[(2R,4S)-4-methyloxan-2-yl]acetate
CID 14334412
ethyl 2-[(2R,3R)-3-methyloxepan-2-yl]acetate
CID 14334421
ethyl 2-[(2R,3S,4R)-3,4-dimethyloxan-2-yl]acetate
CID 15318375

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxabicyclo[4.1.0]heptane-7-carboxylate?
The IUPAC name of ethyl 2-oxabicyclo[4.1.0]heptane-7-carboxylate (CID 13065897) is ethyl 2-oxabicyclo[4.1.0]heptane-7-carboxylate.
What is the SMILES notation for ethyl 2-oxabicyclo[4.1.0]heptane-7-carboxylate?
The canonical SMILES for ethyl 2-oxabicyclo[4.1.0]heptane-7-carboxylate is CCOC(=O)C1C2CCCOC21.
What is the InChIKey of ethyl 2-oxabicyclo[4.1.0]heptane-7-carboxylate?
The InChIKey is VWTGCGVIXDXFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-2-11-9(10)7-6-4-3-5-12-8(6)7/h6-8H,2-5H2,1H3.
What are the key properties of ethyl 2-oxabicyclo[4.1.0]heptane-7-carboxylate?
ethyl 2-oxabicyclo[4.1.0]heptane-7-carboxylate has a molecular weight of 170.21 g/mol, XLogP of 0.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxabicyclo[4.1.0]heptane-7-carboxylate is sourced from PubChem (CID 13065897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).