(3E,5S)-5-(hydroxymethyl)-3-[(Z)-octadec-9-enylidene]-5-[(E)-(2-oxooxolan-3-ylidene)methyl]oxolan-2-one

C28H44O5 — CID 10718802

About (3E,5S)-5-(hydroxymethyl)-3-[(Z)-octadec-9-enylidene]-5-[(E)-(2-oxooxolan-3-ylidene)methyl]oxolan-2-one

(3E,5S)-5-(hydroxymethyl)-3-[(Z)-octadec-9-enylidene]-5-[(E)-(2-oxooxolan-3-ylidene)methyl]oxolan-2-one (PubChem CID 10718802) has the molecular formula C28H44O5 and a molecular weight of 460.66 g/mol. Its IUPAC name is (3E,5S)-5-(hydroxymethyl)-3-[(Z)-octadec-9-enylidene]-5-[(E)-(2-oxooxolan-3-ylidene)methyl]oxolan-2-one.

Molecular Properties

• Compound Name: (3E,5S)-5-(hydroxymethyl)-3-[(Z)-octadec-9-enylidene]-5-[(E)-(2-oxooxolan-3-ylidene)methyl]oxolan-2-one
• PubChem CID: 10718802
• Molecular Formula: C28H44O5
• Molecular Weight: 460.66 g/mol
• Exact Mass: 460.32
• IUPAC Name: (3E,5S)-5-(hydroxymethyl)-3-[(Z)-octadec-9-enylidene]-5-[(E)-(2-oxooxolan-3-ylidene)methyl]oxolan-2-one
• SMILES: CCCCCCCC/C=C\CCCCCCC/C=C1\C[C@](/C=C2\CCOC2=O)(CO)OC1=O
• InChI: InChI=1S/C28H44O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-21-28(23-29,33-27(24)31)22-25-19-20-32-26(25)30/h9-10,18,22,29H,2-8,11-17,19-21,23H2,1H3/b10-9-,24-18+,25-22+/t28-/m0/s1
• InChIKey: BUPJTRCQJZCMHE-VGRIZRBTSA-N
• XLogP: 6.50
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.66
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E,5S)-5-(hydroxymethyl)-3-[(Z)-octadec-9-enylidene]-5-[(E)-(2-oxooxolan-3-ylidene)methyl]oxolan-2-one?

The IUPAC name of (3E,5S)-5-(hydroxymethyl)-3-[(Z)-octadec-9-enylidene]-5-[(E)-(2-oxooxolan-3-ylidene)methyl]oxolan-2-one (CID 10718802) is (3E,5S)-5-(hydroxymethyl)-3-[(Z)-octadec-9-enylidene]-5-[(E)-(2-oxooxolan-3-ylidene)methyl]oxolan-2-one.

What is the SMILES notation for (3E,5S)-5-(hydroxymethyl)-3-[(Z)-octadec-9-enylidene]-5-[(E)-(2-oxooxolan-3-ylidene)methyl]oxolan-2-one?

The canonical SMILES for (3E,5S)-5-(hydroxymethyl)-3-[(Z)-octadec-9-enylidene]-5-[(E)-(2-oxooxolan-3-ylidene)methyl]oxolan-2-one is CCCCCCCC/C=C\CCCCCCC/C=C1\C[C@](/C=C2\CCOC2=O)(CO)OC1=O.

What is the InChIKey of (3E,5S)-5-(hydroxymethyl)-3-[(Z)-octadec-9-enylidene]-5-[(E)-(2-oxooxolan-3-ylidene)methyl]oxolan-2-one?

The InChIKey is BUPJTRCQJZCMHE-VGRIZRBTSA-N. The full InChI is InChI=1S/C28H44O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-21-28(23-29,33-27(24)31)22-25-19-20-32-26(25)30/h9-10,18,22,29H,2-8,11-17,19-21,23H2,1H3/b10-9-,24-18+,25-22+/t28-/m0/s1.

What are the key properties of (3E,5S)-5-(hydroxymethyl)-3-[(Z)-octadec-9-enylidene]-5-[(E)-(2-oxooxolan-3-ylidene)methyl]oxolan-2-one?

(3E,5S)-5-(hydroxymethyl)-3-[(Z)-octadec-9-enylidene]-5-[(E)-(2-oxooxolan-3-ylidene)methyl]oxolan-2-one has a molecular weight of 460.66 g/mol, XLogP of 6.50, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5S)-5-(hydroxymethyl)-3-[(Z)-octadec-9-enylidene]-5-[(E)-(2-oxooxolan-3-ylidene)methyl]oxolan-2-one is sourced from PubChem (CID 10718802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).