ethyl (1R,4R,8S)-8-butoxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-6-carboxylate

C14H20O5 — CID 15450240

IUPACethyl (1R,4R,8S)-8-butoxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-6-carboxylate
SMILESCCCCO[C@H]1C[C@H]2OC(=O)[C@@H]1C=C2C(=O)OCC
InChIInChI=1S/C14H20O5/c1-3-5-6-18-11-8-12-10(13(15)17-4-2)7-9(11)14(16)19-12/h7,9,11-12H,3-6,8H2,1-2H3/t9-,11+,12-/m1/s1
InChIKeyPZCACDSFHWZWAM-ADEWGFFLSA-N
MW268.31 g/mol
LogP1.61
Rot. Bonds6

About ethyl (1R,4R,8S)-8-butoxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-6-carboxylate

ethyl (1R,4R,8S)-8-butoxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-6-carboxylate (PubChem CID 15450240) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is ethyl (1R,4R,8S)-8-butoxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-6-carboxylate.

Molecular Properties

Compound Nameethyl (1R,4R,8S)-8-butoxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-6-carboxylate
PubChem CID15450240
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Nameethyl (1R,4R,8S)-8-butoxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-6-carboxylate
SMILESCCCCO[C@H]1C[C@H]2OC(=O)[C@@H]1C=C2C(=O)OCC
InChIInChI=1S/C14H20O5/c1-3-5-6-18-11-8-12-10(13(15)17-4-2)7-9(11)14(16)19-12/h7,9,11-12H,3-6,8H2,1-2H3/t9-,11+,12-/m1/s1
InChIKeyPZCACDSFHWZWAM-ADEWGFFLSA-N
XLogP1.61
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,4R,8S)-8-butoxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-6-carboxylate?
The IUPAC name of ethyl (1R,4R,8S)-8-butoxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-6-carboxylate (CID 15450240) is ethyl (1R,4R,8S)-8-butoxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-6-carboxylate.
What is the SMILES notation for ethyl (1R,4R,8S)-8-butoxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-6-carboxylate?
The canonical SMILES for ethyl (1R,4R,8S)-8-butoxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-6-carboxylate is CCCCO[C@H]1C[C@H]2OC(=O)[C@@H]1C=C2C(=O)OCC.
What is the InChIKey of ethyl (1R,4R,8S)-8-butoxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-6-carboxylate?
The InChIKey is PZCACDSFHWZWAM-ADEWGFFLSA-N. The full InChI is InChI=1S/C14H20O5/c1-3-5-6-18-11-8-12-10(13(15)17-4-2)7-9(11)14(16)19-12/h7,9,11-12H,3-6,8H2,1-2H3/t9-,11+,12-/m1/s1.
What are the key properties of ethyl (1R,4R,8S)-8-butoxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-6-carboxylate?
ethyl (1R,4R,8S)-8-butoxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-6-carboxylate has a molecular weight of 268.31 g/mol, XLogP of 1.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,4R,8S)-8-butoxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-6-carboxylate is sourced from PubChem (CID 15450240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).