2-[(Z,5S)-octadec-2-en-5-yl]oxyoxolane

C22H42O2 — CID 134837742

IUPAC2-[(Z,5S)-octadec-2-en-5-yl]oxyoxolane
SMILESC/C=C\C[C@H](CCCCCCCCCCCCC)OC1CCCO1
InChIInChI=1S/C22H42O2/c1-3-5-7-8-9-10-11-12-13-14-15-18-21(17-6-4-2)24-22-19-16-20-23-22/h4,6,21-22H,3,5,7-20H2,1-2H3/b6-4-/t21-,22?/m1/s1
InChIKeyPYTAFWMMVSFZAR-XMCBHELESA-N
MW338.58 g/mol
LogP7.18
Rot. Bonds16

About 2-[(Z,5S)-octadec-2-en-5-yl]oxyoxolane

2-[(Z,5S)-octadec-2-en-5-yl]oxyoxolane (PubChem CID 134837742) has the molecular formula C22H42O2 and a molecular weight of 338.58 g/mol. Its IUPAC name is 2-[(Z,5S)-octadec-2-en-5-yl]oxyoxolane.

Molecular Properties

Compound Name2-[(Z,5S)-octadec-2-en-5-yl]oxyoxolane
PubChem CID134837742
Molecular FormulaC22H42O2
Molecular Weight338.58 g/mol
Exact Mass338.32
IUPAC Name2-[(Z,5S)-octadec-2-en-5-yl]oxyoxolane
SMILESC/C=C\C[C@H](CCCCCCCCCCCCC)OC1CCCO1
InChIInChI=1S/C22H42O2/c1-3-5-7-8-9-10-11-12-13-14-15-18-21(17-6-4-2)24-22-19-16-20-23-22/h4,6,21-22H,3,5,7-20H2,1-2H3/b6-4-/t21-,22?/m1/s1
InChIKeyPYTAFWMMVSFZAR-XMCBHELESA-N
XLogP7.18
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.58
LogP ≤ 57.18
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z,5S)-octadec-2-en-5-yl]oxyoxolane?
The IUPAC name of 2-[(Z,5S)-octadec-2-en-5-yl]oxyoxolane (CID 134837742) is 2-[(Z,5S)-octadec-2-en-5-yl]oxyoxolane.
What is the SMILES notation for 2-[(Z,5S)-octadec-2-en-5-yl]oxyoxolane?
The canonical SMILES for 2-[(Z,5S)-octadec-2-en-5-yl]oxyoxolane is C/C=C\C[C@H](CCCCCCCCCCCCC)OC1CCCO1.
What is the InChIKey of 2-[(Z,5S)-octadec-2-en-5-yl]oxyoxolane?
The InChIKey is PYTAFWMMVSFZAR-XMCBHELESA-N. The full InChI is InChI=1S/C22H42O2/c1-3-5-7-8-9-10-11-12-13-14-15-18-21(17-6-4-2)24-22-19-16-20-23-22/h4,6,21-22H,3,5,7-20H2,1-2H3/b6-4-/t21-,22?/m1/s1.
What are the key properties of 2-[(Z,5S)-octadec-2-en-5-yl]oxyoxolane?
2-[(Z,5S)-octadec-2-en-5-yl]oxyoxolane has a molecular weight of 338.58 g/mol, XLogP of 7.18, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z,5S)-octadec-2-en-5-yl]oxyoxolane is sourced from PubChem (CID 134837742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).