2-[[2-[(E)-dodec-2-enyl]phenoxy]methyl]oxirane

C21H32O2 — CID 101312734

IUPAC2-[[2-[(E)-dodec-2-enyl]phenoxy]methyl]oxirane
SMILESCCCCCCCCC/C=C/Cc1ccccc1OCC1CO1
InChIInChI=1S/C21H32O2/c1-2-3-4-5-6-7-8-9-10-11-14-19-15-12-13-16-21(19)23-18-20-17-22-20/h10-13,15-16,20H,2-9,14,17-18H2,1H3/b11-10+
InChIKeyQKYHGOQDSBNZSO-ZHACJKMWSA-N
MW316.48 g/mol
LogP5.70
Rot. Bonds13

About 2-[[2-[(E)-dodec-2-enyl]phenoxy]methyl]oxirane

2-[[2-[(E)-dodec-2-enyl]phenoxy]methyl]oxirane (PubChem CID 101312734) has the molecular formula C21H32O2 and a molecular weight of 316.48 g/mol. Its IUPAC name is 2-[[2-[(E)-dodec-2-enyl]phenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[2-[(E)-dodec-2-enyl]phenoxy]methyl]oxirane
PubChem CID101312734
Molecular FormulaC21H32O2
Molecular Weight316.48 g/mol
Exact Mass316.24
IUPAC Name2-[[2-[(E)-dodec-2-enyl]phenoxy]methyl]oxirane
SMILESCCCCCCCCC/C=C/Cc1ccccc1OCC1CO1
InChIInChI=1S/C21H32O2/c1-2-3-4-5-6-7-8-9-10-11-14-19-15-12-13-16-21(19)23-18-20-17-22-20/h10-13,15-16,20H,2-9,14,17-18H2,1H3/b11-10+
InChIKeyQKYHGOQDSBNZSO-ZHACJKMWSA-N
XLogP5.70
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.48
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(E)-dodec-2-enyl]phenoxy]methyl]oxirane?
The IUPAC name of 2-[[2-[(E)-dodec-2-enyl]phenoxy]methyl]oxirane (CID 101312734) is 2-[[2-[(E)-dodec-2-enyl]phenoxy]methyl]oxirane.
What is the SMILES notation for 2-[[2-[(E)-dodec-2-enyl]phenoxy]methyl]oxirane?
The canonical SMILES for 2-[[2-[(E)-dodec-2-enyl]phenoxy]methyl]oxirane is CCCCCCCCC/C=C/Cc1ccccc1OCC1CO1.
What is the InChIKey of 2-[[2-[(E)-dodec-2-enyl]phenoxy]methyl]oxirane?
The InChIKey is QKYHGOQDSBNZSO-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H32O2/c1-2-3-4-5-6-7-8-9-10-11-14-19-15-12-13-16-21(19)23-18-20-17-22-20/h10-13,15-16,20H,2-9,14,17-18H2,1H3/b11-10+.
What are the key properties of 2-[[2-[(E)-dodec-2-enyl]phenoxy]methyl]oxirane?
2-[[2-[(E)-dodec-2-enyl]phenoxy]methyl]oxirane has a molecular weight of 316.48 g/mol, XLogP of 5.70, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(E)-dodec-2-enyl]phenoxy]methyl]oxirane is sourced from PubChem (CID 101312734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).