(6Z,9Z)-18-[(4S)-4-(methoxymethoxy)-4-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-2-yl]oxyoctadeca-6,9-diene

C42H78O4 — CID 87601697

About (6Z,9Z)-18-[(4S)-4-(methoxymethoxy)-4-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-2-yl]oxyoctadeca-6,9-diene

(6Z,9Z)-18-[(4S)-4-(methoxymethoxy)-4-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-2-yl]oxyoctadeca-6,9-diene (PubChem CID 87601697) has the molecular formula C42H78O4 and a molecular weight of 647.08 g/mol. Its IUPAC name is (6Z,9Z)-18-[(4S)-4-(methoxymethoxy)-4-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-2-yl]oxyoctadeca-6,9-diene.

Molecular Properties

• Compound Name: (6Z,9Z)-18-[(4S)-4-(methoxymethoxy)-4-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-2-yl]oxyoctadeca-6,9-diene
• PubChem CID: 87601697
• Molecular Formula: C42H78O4
• Molecular Weight: 647.08 g/mol
• Exact Mass: 646.59
• IUPAC Name: (6Z,9Z)-18-[(4S)-4-(methoxymethoxy)-4-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-2-yl]oxyoctadeca-6,9-diene
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCOC(C)C[C@@H](OCCCCCCCC/C=C\C/C=C\CCCCC)OCOC
• InChI: InChI=1S/C42H78O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44-41(3)39-42(46-40-43-4)45-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,41-42H,5-12,17-18,23-40H2,1-4H3/b15-13-,16-14-,21-19-,22-20-/t41?,42-/m0/s1
• InChIKey: XEXUSXUXJJNPEM-DXMNOSIYSA-N
• XLogP: 13.37
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 37
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.08
LogP ≤ 5	13.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6Z,9Z)-18-[(4S)-4-(methoxymethoxy)-4-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-2-yl]oxyoctadeca-6,9-diene?

The IUPAC name of (6Z,9Z)-18-[(4S)-4-(methoxymethoxy)-4-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-2-yl]oxyoctadeca-6,9-diene (CID 87601697) is (6Z,9Z)-18-[(4S)-4-(methoxymethoxy)-4-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-2-yl]oxyoctadeca-6,9-diene.

What is the SMILES notation for (6Z,9Z)-18-[(4S)-4-(methoxymethoxy)-4-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-2-yl]oxyoctadeca-6,9-diene?

The canonical SMILES for (6Z,9Z)-18-[(4S)-4-(methoxymethoxy)-4-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-2-yl]oxyoctadeca-6,9-diene is CCCCC/C=C\C/C=C\CCCCCCCCOC(C)C[C@@H](OCCCCCCCC/C=C\C/C=C\CCCCC)OCOC.

What is the InChIKey of (6Z,9Z)-18-[(4S)-4-(methoxymethoxy)-4-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-2-yl]oxyoctadeca-6,9-diene?

The InChIKey is XEXUSXUXJJNPEM-DXMNOSIYSA-N. The full InChI is InChI=1S/C42H78O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44-41(3)39-42(46-40-43-4)45-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,41-42H,5-12,17-18,23-40H2,1-4H3/b15-13-,16-14-,21-19-,22-20-/t41?,42-/m0/s1.

What are the key properties of (6Z,9Z)-18-[(4S)-4-(methoxymethoxy)-4-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-2-yl]oxyoctadeca-6,9-diene?

(6Z,9Z)-18-[(4S)-4-(methoxymethoxy)-4-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-2-yl]oxyoctadeca-6,9-diene has a molecular weight of 647.08 g/mol, XLogP of 13.37, 37 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z,9Z)-18-[(4S)-4-(methoxymethoxy)-4-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-2-yl]oxyoctadeca-6,9-diene is sourced from PubChem (CID 87601697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).