5-[(1E,3Z,6Z,9Z,12Z)-14-(3-ethyloxiran-2-yl)tetradeca-1,3,6,9,12-pentaenyl]oxolan-2-one

C22H30O3 — CID 101023775

IUPAC5-[(1E,3Z,6Z,9Z,12Z)-14-(3-ethyloxiran-2-yl)tetradeca-1,3,6,9,12-pentaenyl]oxolan-2-one
SMILESCCC1OC1C/C=C\C/C=C\C/C=C\C/C=C\C=C\C1CCC(=O)O1
InChIInChI=1S/C22H30O3/c1-2-20-21(25-20)16-14-12-10-8-6-4-3-5-7-9-11-13-15-19-17-18-22(23)24-19/h3,5-6,8-9,11-15,19-21H,2,4,7,10,16-18H2,1H3/b5-3-,8-6-,11-9-,14-12-,15-13+
InChIKeyUUHZGVHAFULSFN-XOIYLZSFSA-N
MW342.48 g/mol
LogP5.21
Rot. Bonds11

About 5-[(1E,3Z,6Z,9Z,12Z)-14-(3-ethyloxiran-2-yl)tetradeca-1,3,6,9,12-pentaenyl]oxolan-2-one

5-[(1E,3Z,6Z,9Z,12Z)-14-(3-ethyloxiran-2-yl)tetradeca-1,3,6,9,12-pentaenyl]oxolan-2-one (PubChem CID 101023775) has the molecular formula C22H30O3 and a molecular weight of 342.48 g/mol. Its IUPAC name is 5-[(1E,3Z,6Z,9Z,12Z)-14-(3-ethyloxiran-2-yl)tetradeca-1,3,6,9,12-pentaenyl]oxolan-2-one.

Molecular Properties

Compound Name5-[(1E,3Z,6Z,9Z,12Z)-14-(3-ethyloxiran-2-yl)tetradeca-1,3,6,9,12-pentaenyl]oxolan-2-one
PubChem CID101023775
Molecular FormulaC22H30O3
Molecular Weight342.48 g/mol
Exact Mass342.22
IUPAC Name5-[(1E,3Z,6Z,9Z,12Z)-14-(3-ethyloxiran-2-yl)tetradeca-1,3,6,9,12-pentaenyl]oxolan-2-one
SMILESCCC1OC1C/C=C\C/C=C\C/C=C\C/C=C\C=C\C1CCC(=O)O1
InChIInChI=1S/C22H30O3/c1-2-20-21(25-20)16-14-12-10-8-6-4-3-5-7-9-11-13-15-19-17-18-22(23)24-19/h3,5-6,8-9,11-15,19-21H,2,4,7,10,16-18H2,1H3/b5-3-,8-6-,11-9-,14-12-,15-13+
InChIKeyUUHZGVHAFULSFN-XOIYLZSFSA-N
XLogP5.21
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.48
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(1E,3Z,6Z,9Z,12Z)-14-(3-ethyloxiran-2-yl)tetradeca-1,3,6,9,12-pentaenyl]oxolan-2-one?
The IUPAC name of 5-[(1E,3Z,6Z,9Z,12Z)-14-(3-ethyloxiran-2-yl)tetradeca-1,3,6,9,12-pentaenyl]oxolan-2-one (CID 101023775) is 5-[(1E,3Z,6Z,9Z,12Z)-14-(3-ethyloxiran-2-yl)tetradeca-1,3,6,9,12-pentaenyl]oxolan-2-one.
What is the SMILES notation for 5-[(1E,3Z,6Z,9Z,12Z)-14-(3-ethyloxiran-2-yl)tetradeca-1,3,6,9,12-pentaenyl]oxolan-2-one?
The canonical SMILES for 5-[(1E,3Z,6Z,9Z,12Z)-14-(3-ethyloxiran-2-yl)tetradeca-1,3,6,9,12-pentaenyl]oxolan-2-one is CCC1OC1C/C=C\C/C=C\C/C=C\C/C=C\C=C\C1CCC(=O)O1.
What is the InChIKey of 5-[(1E,3Z,6Z,9Z,12Z)-14-(3-ethyloxiran-2-yl)tetradeca-1,3,6,9,12-pentaenyl]oxolan-2-one?
The InChIKey is UUHZGVHAFULSFN-XOIYLZSFSA-N. The full InChI is InChI=1S/C22H30O3/c1-2-20-21(25-20)16-14-12-10-8-6-4-3-5-7-9-11-13-15-19-17-18-22(23)24-19/h3,5-6,8-9,11-15,19-21H,2,4,7,10,16-18H2,1H3/b5-3-,8-6-,11-9-,14-12-,15-13+.
What are the key properties of 5-[(1E,3Z,6Z,9Z,12Z)-14-(3-ethyloxiran-2-yl)tetradeca-1,3,6,9,12-pentaenyl]oxolan-2-one?
5-[(1E,3Z,6Z,9Z,12Z)-14-(3-ethyloxiran-2-yl)tetradeca-1,3,6,9,12-pentaenyl]oxolan-2-one has a molecular weight of 342.48 g/mol, XLogP of 5.21, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1E,3Z,6Z,9Z,12Z)-14-(3-ethyloxiran-2-yl)tetradeca-1,3,6,9,12-pentaenyl]oxolan-2-one is sourced from PubChem (CID 101023775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).