[1,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-1,5-dioxopentan-3-yl]carbamothioic S-acid

C42H73NO5S — CID 145219705

About [1,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-1,5-dioxopentan-3-yl]carbamothioic S-acid

[1,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-1,5-dioxopentan-3-yl]carbamothioic S-acid (PubChem CID 145219705) has the molecular formula C42H73NO5S and a molecular weight of 704.11 g/mol. Its IUPAC name is [1,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-1,5-dioxopentan-3-yl]carbamothioic S-acid.

Molecular Properties

• Compound Name: [1,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-1,5-dioxopentan-3-yl]carbamothioic S-acid
• PubChem CID: 145219705
• Molecular Formula: C42H73NO5S
• Molecular Weight: 704.11 g/mol
• Exact Mass: 703.52
• IUPAC Name: [1,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-1,5-dioxopentan-3-yl]carbamothioic S-acid
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCOC(=O)CC(CC(=O)OCCCCCCCC/C=C\C/C=C\CCCCC)NC(=O)S
• InChI: InChI=1S/C42H73NO5S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-47-40(44)37-39(43-42(46)49)38-41(45)48-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,39H,3-10,15-16,21-38H2,1-2H3,(H2,43,46,49)/b13-11-,14-12-,19-17-,20-18-
• InChIKey: HAEHFDVPKKPQOF-MAZCIEHSSA-N
• XLogP: 12.49
• TPSA: 81.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 35
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.11
LogP ≤ 5	12.49
H-Bond Donors ≤ 5	2
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': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-1,5-dioxopentan-3-yl]carbamothioic S-acid?

The IUPAC name of [1,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-1,5-dioxopentan-3-yl]carbamothioic S-acid (CID 145219705) is [1,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-1,5-dioxopentan-3-yl]carbamothioic S-acid.

What is the SMILES notation for [1,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-1,5-dioxopentan-3-yl]carbamothioic S-acid?

The canonical SMILES for [1,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-1,5-dioxopentan-3-yl]carbamothioic S-acid is CCCCC/C=C\C/C=C\CCCCCCCCOC(=O)CC(CC(=O)OCCCCCCCC/C=C\C/C=C\CCCCC)NC(=O)S.

What is the InChIKey of [1,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-1,5-dioxopentan-3-yl]carbamothioic S-acid?

The InChIKey is HAEHFDVPKKPQOF-MAZCIEHSSA-N. The full InChI is InChI=1S/C42H73NO5S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-47-40(44)37-39(43-42(46)49)38-41(45)48-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,39H,3-10,15-16,21-38H2,1-2H3,(H2,43,46,49)/b13-11-,14-12-,19-17-,20-18-.

What are the key properties of [1,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-1,5-dioxopentan-3-yl]carbamothioic S-acid?

[1,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-1,5-dioxopentan-3-yl]carbamothioic S-acid has a molecular weight of 704.11 g/mol, XLogP of 12.49, 35 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1,5-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-1,5-dioxopentan-3-yl]carbamothioic S-acid is sourced from PubChem (CID 145219705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).