2-octa-2,5,7-trienyl-3-undecyloxirane

C21H36O — CID 54081702

IUPAC2-octa-2,5,7-trienyl-3-undecyloxirane
SMILESC=CC=CCC=CCC1OC1CCCCCCCCCCC
InChIInChI=1S/C21H36O/c1-3-5-7-9-11-12-13-15-17-19-21-20(22-21)18-16-14-10-8-6-4-2/h4,6,8,14,16,20-21H,2-3,5,7,9-13,15,17-19H2,1H3
InChIKeyMNOQVNSRLYAHLG-UHFFFAOYSA-N
MW304.52 g/mol
LogP6.75
Rot. Bonds15

About 2-octa-2,5,7-trienyl-3-undecyloxirane

2-octa-2,5,7-trienyl-3-undecyloxirane (PubChem CID 54081702) has the molecular formula C21H36O and a molecular weight of 304.52 g/mol. Its IUPAC name is 2-octa-2,5,7-trienyl-3-undecyloxirane.

Molecular Properties

Compound Name2-octa-2,5,7-trienyl-3-undecyloxirane
PubChem CID54081702
Molecular FormulaC21H36O
Molecular Weight304.52 g/mol
Exact Mass304.28
IUPAC Name2-octa-2,5,7-trienyl-3-undecyloxirane
SMILESC=CC=CCC=CCC1OC1CCCCCCCCCCC
InChIInChI=1S/C21H36O/c1-3-5-7-9-11-12-13-15-17-19-21-20(22-21)18-16-14-10-8-6-4-2/h4,6,8,14,16,20-21H,2-3,5,7,9-13,15,17-19H2,1H3
InChIKeyMNOQVNSRLYAHLG-UHFFFAOYSA-N
XLogP6.75
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.52
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

(2R,3S)-2-[(2Z,5Z)-octa-2,5,7-trienyl]-3-undecyloxirane
CID 14333997
(2R,3S)-2-[(2E)-penta-2,4-dienyl]-3-undecyloxirane
CID 141312981
(2R,3R)-2-octa-2,5-dienyl-3-undecyloxirane
CID 175130778
(2S,3R)-2-nonyl-3-[(2E,5E)-octa-2,5-dienyl]oxirane
CID 171042832
(2S,3R)-2-[(2Z,5Z)-hepta-2,5-dienyl]-3-octyloxirane
CID 56936249
(2R,3R)-2-[(Z)-dec-2-enyl]-3-pentyloxirane
CID 100991956
(2R,3R)-2-[(Z)-pentadec-2-enyl]-3-pentyloxirane
CID 100991951
2-pentadeca-10,12,14-trienyl-3-pentyloxirane
CID 90702602
2-heptyl-3-octyloxirane
CID 57269313
(2S,3R)-2-nonyl-3-octyloxirane
CID 169439821
(2S,3S)-2,3-dioctyloxirane
CID 71399050
2-hexyl-3-pentadecyloxirane
CID 21447526

Frequently Asked Questions

What is the IUPAC name of 2-octa-2,5,7-trienyl-3-undecyloxirane?
The IUPAC name of 2-octa-2,5,7-trienyl-3-undecyloxirane (CID 54081702) is 2-octa-2,5,7-trienyl-3-undecyloxirane.
What is the SMILES notation for 2-octa-2,5,7-trienyl-3-undecyloxirane?
The canonical SMILES for 2-octa-2,5,7-trienyl-3-undecyloxirane is C=CC=CCC=CCC1OC1CCCCCCCCCCC.
What is the InChIKey of 2-octa-2,5,7-trienyl-3-undecyloxirane?
The InChIKey is MNOQVNSRLYAHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O/c1-3-5-7-9-11-12-13-15-17-19-21-20(22-21)18-16-14-10-8-6-4-2/h4,6,8,14,16,20-21H,2-3,5,7,9-13,15,17-19H2,1H3.
What are the key properties of 2-octa-2,5,7-trienyl-3-undecyloxirane?
2-octa-2,5,7-trienyl-3-undecyloxirane has a molecular weight of 304.52 g/mol, XLogP of 6.75, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octa-2,5,7-trienyl-3-undecyloxirane is sourced from PubChem (CID 54081702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).