(2-oxo-2-pentadecan-8-yloxyethyl)-[2-oxo-2-[(Z)-tetradec-2-enoxy]ethyl]carbamothioic S-acid

C34H63NO5S — CID 166728191

About (2-oxo-2-pentadecan-8-yloxyethyl)-[2-oxo-2-[(Z)-tetradec-2-enoxy]ethyl]carbamothioic S-acid

(2-oxo-2-pentadecan-8-yloxyethyl)-[2-oxo-2-[(Z)-tetradec-2-enoxy]ethyl]carbamothioic S-acid (PubChem CID 166728191) has the molecular formula C34H63NO5S and a molecular weight of 597.95 g/mol. Its IUPAC name is (2-oxo-2-pentadecan-8-yloxyethyl)-[2-oxo-2-[(Z)-tetradec-2-enoxy]ethyl]carbamothioic S-acid.

Molecular Properties

• Compound Name: (2-oxo-2-pentadecan-8-yloxyethyl)-[2-oxo-2-[(Z)-tetradec-2-enoxy]ethyl]carbamothioic S-acid
• PubChem CID: 166728191
• Molecular Formula: C34H63NO5S
• Molecular Weight: 597.95 g/mol
• Exact Mass: 597.44
• IUPAC Name: (2-oxo-2-pentadecan-8-yloxyethyl)-[2-oxo-2-[(Z)-tetradec-2-enoxy]ethyl]carbamothioic S-acid
• SMILES: CCCCCCCCCCC/C=C\COC(=O)CN(CC(=O)OC(CCCCCCC)CCCCCCC)C(=O)S
• InChI: InChI=1S/C34H63NO5S/c1-4-7-10-13-14-15-16-17-18-19-22-25-28-39-32(36)29-35(34(38)41)30-33(37)40-31(26-23-20-11-8-5-2)27-24-21-12-9-6-3/h22,25,31H,4-21,23-24,26-30H2,1-3H3,(H,38,41)/b25-22-
• InChIKey: NSKVNDXTEBJBCH-LVWGJNHUSA-N
• XLogP: 9.99
• TPSA: 72.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 29
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.95
LogP ≤ 5	9.99
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': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-pentadecan-8-yloxyethyl)-[2-oxo-2-[(Z)-tetradec-2-enoxy]ethyl]carbamothioic S-acid?

The IUPAC name of (2-oxo-2-pentadecan-8-yloxyethyl)-[2-oxo-2-[(Z)-tetradec-2-enoxy]ethyl]carbamothioic S-acid (CID 166728191) is (2-oxo-2-pentadecan-8-yloxyethyl)-[2-oxo-2-[(Z)-tetradec-2-enoxy]ethyl]carbamothioic S-acid.

What is the SMILES notation for (2-oxo-2-pentadecan-8-yloxyethyl)-[2-oxo-2-[(Z)-tetradec-2-enoxy]ethyl]carbamothioic S-acid?

The canonical SMILES for (2-oxo-2-pentadecan-8-yloxyethyl)-[2-oxo-2-[(Z)-tetradec-2-enoxy]ethyl]carbamothioic S-acid is CCCCCCCCCCC/C=C\COC(=O)CN(CC(=O)OC(CCCCCCC)CCCCCCC)C(=O)S.

What is the InChIKey of (2-oxo-2-pentadecan-8-yloxyethyl)-[2-oxo-2-[(Z)-tetradec-2-enoxy]ethyl]carbamothioic S-acid?

The InChIKey is NSKVNDXTEBJBCH-LVWGJNHUSA-N. The full InChI is InChI=1S/C34H63NO5S/c1-4-7-10-13-14-15-16-17-18-19-22-25-28-39-32(36)29-35(34(38)41)30-33(37)40-31(26-23-20-11-8-5-2)27-24-21-12-9-6-3/h22,25,31H,4-21,23-24,26-30H2,1-3H3,(H,38,41)/b25-22-.

What are the key properties of (2-oxo-2-pentadecan-8-yloxyethyl)-[2-oxo-2-[(Z)-tetradec-2-enoxy]ethyl]carbamothioic S-acid?

(2-oxo-2-pentadecan-8-yloxyethyl)-[2-oxo-2-[(Z)-tetradec-2-enoxy]ethyl]carbamothioic S-acid has a molecular weight of 597.95 g/mol, XLogP of 9.99, 29 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2-oxo-2-pentadecan-8-yloxyethyl)-[2-oxo-2-[(Z)-tetradec-2-enoxy]ethyl]carbamothioic S-acid is sourced from PubChem (CID 166728191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).