2-[4-[(2S,3S)-3-[(Z)-tetradec-1-enyl]oxiran-2-yl]butoxy]oxane

C25H46O3 — CID 88665094

IUPAC2-[4-[(2S,3S)-3-[(Z)-tetradec-1-enyl]oxiran-2-yl]butoxy]oxane
SMILESCCCCCCCCCCCC/C=C\[C@@H]1O[C@H]1CCCCOC1CCCCO1
InChIInChI=1S/C25H46O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-23-24(28-23)19-14-16-21-26-25-20-15-17-22-27-25/h13,18,23-25H,2-12,14-17,19-22H2,1H3/b18-13-/t23-,24-,25?/m0/s1
InChIKeyPLDCQXYRGIQNPG-FSHOKRDISA-N
MW394.64 g/mol
LogP7.33
Rot. Bonds18

About 2-[4-[(2S,3S)-3-[(Z)-tetradec-1-enyl]oxiran-2-yl]butoxy]oxane

2-[4-[(2S,3S)-3-[(Z)-tetradec-1-enyl]oxiran-2-yl]butoxy]oxane (PubChem CID 88665094) has the molecular formula C25H46O3 and a molecular weight of 394.64 g/mol. Its IUPAC name is 2-[4-[(2S,3S)-3-[(Z)-tetradec-1-enyl]oxiran-2-yl]butoxy]oxane.

Molecular Properties

Compound Name2-[4-[(2S,3S)-3-[(Z)-tetradec-1-enyl]oxiran-2-yl]butoxy]oxane
PubChem CID88665094
Molecular FormulaC25H46O3
Molecular Weight394.64 g/mol
Exact Mass394.34
IUPAC Name2-[4-[(2S,3S)-3-[(Z)-tetradec-1-enyl]oxiran-2-yl]butoxy]oxane
SMILESCCCCCCCCCCCC/C=C\[C@@H]1O[C@H]1CCCCOC1CCCCO1
InChIInChI=1S/C25H46O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-23-24(28-23)19-14-16-21-26-25-20-15-17-22-27-25/h13,18,23-25H,2-12,14-17,19-22H2,1H3/b18-13-/t23-,24-,25?/m0/s1
InChIKeyPLDCQXYRGIQNPG-FSHOKRDISA-N
XLogP7.33
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.64
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

(2R)-2-[(E)-dodec-5-enoxy]oxane
CID 125486255
2-[(6Z,12Z)-octadeca-6,12-dienoxy]oxane
CID 163386037
2-[(E)-dec-3-enoxy]oxane
CID 15649194
2-octacosoxyoxane
CID 11214102
(2S)-2-[(5Z,9Z)-trideca-5,9-dienoxy]oxane
CID 125486039
2-[(Z)-pentadec-6-en-3-ynoxy]oxane
CID 10018056
2-[(15S)-15-methylpentacosoxy]oxane
CID 71379039
(2R)-2-[(8E,10E)-dodeca-8,10-dienoxy]oxane
CID 6450274
2-[(E)-11-iodoundec-10-enoxy]oxane
CID 11280429
(2S)-2-tridec-6-ynoxyoxane
CID 124565996
(5Z,14Z)-19-(oxan-2-yloxy)nonadeca-5,14-dien-1-ol
CID 153316547
2-[(9E)-dodeca-9,11-dienoxy]oxane
CID 10934423

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S,3S)-3-[(Z)-tetradec-1-enyl]oxiran-2-yl]butoxy]oxane?
The IUPAC name of 2-[4-[(2S,3S)-3-[(Z)-tetradec-1-enyl]oxiran-2-yl]butoxy]oxane (CID 88665094) is 2-[4-[(2S,3S)-3-[(Z)-tetradec-1-enyl]oxiran-2-yl]butoxy]oxane.
What is the SMILES notation for 2-[4-[(2S,3S)-3-[(Z)-tetradec-1-enyl]oxiran-2-yl]butoxy]oxane?
The canonical SMILES for 2-[4-[(2S,3S)-3-[(Z)-tetradec-1-enyl]oxiran-2-yl]butoxy]oxane is CCCCCCCCCCCC/C=C\[C@@H]1O[C@H]1CCCCOC1CCCCO1.
What is the InChIKey of 2-[4-[(2S,3S)-3-[(Z)-tetradec-1-enyl]oxiran-2-yl]butoxy]oxane?
The InChIKey is PLDCQXYRGIQNPG-FSHOKRDISA-N. The full InChI is InChI=1S/C25H46O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-23-24(28-23)19-14-16-21-26-25-20-15-17-22-27-25/h13,18,23-25H,2-12,14-17,19-22H2,1H3/b18-13-/t23-,24-,25?/m0/s1.
What are the key properties of 2-[4-[(2S,3S)-3-[(Z)-tetradec-1-enyl]oxiran-2-yl]butoxy]oxane?
2-[4-[(2S,3S)-3-[(Z)-tetradec-1-enyl]oxiran-2-yl]butoxy]oxane has a molecular weight of 394.64 g/mol, XLogP of 7.33, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S,3S)-3-[(Z)-tetradec-1-enyl]oxiran-2-yl]butoxy]oxane is sourced from PubChem (CID 88665094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).