[(Z)-13-carbonobromidoyloxy-12-hydroxyoctadec-9-enoyl]oxymethyl (Z)-13-(2-bromoacetyl)oxy-12-hydroxyoctadec-9-enoate

C40H68Br2O10 — CID 118032810

About [(Z)-13-carbonobromidoyloxy-12-hydroxyoctadec-9-enoyl]oxymethyl (Z)-13-(2-bromoacetyl)oxy-12-hydroxyoctadec-9-enoate

[(Z)-13-carbonobromidoyloxy-12-hydroxyoctadec-9-enoyl]oxymethyl (Z)-13-(2-bromoacetyl)oxy-12-hydroxyoctadec-9-enoate (PubChem CID 118032810) has the molecular formula C40H68Br2O10 and a molecular weight of 868.78 g/mol. Its IUPAC name is [(Z)-13-carbonobromidoyloxy-12-hydroxyoctadec-9-enoyl]oxymethyl (Z)-13-(2-bromoacetyl)oxy-12-hydroxyoctadec-9-enoate.

Molecular Properties

• Compound Name: [(Z)-13-carbonobromidoyloxy-12-hydroxyoctadec-9-enoyl]oxymethyl (Z)-13-(2-bromoacetyl)oxy-12-hydroxyoctadec-9-enoate
• PubChem CID: 118032810
• Molecular Formula: C40H68Br2O10
• Molecular Weight: 868.78 g/mol
• Exact Mass: 866.32
• IUPAC Name: [(Z)-13-carbonobromidoyloxy-12-hydroxyoctadec-9-enoyl]oxymethyl (Z)-13-(2-bromoacetyl)oxy-12-hydroxyoctadec-9-enoate
• SMILES: CCCCCC(OC(=O)Br)C(O)C/C=C\CCCCCCCC(=O)OCOC(=O)CCCCCCC/C=C\CC(O)C(CCCCC)OC(=O)CBr
• InChI: InChI=1S/C40H68Br2O10/c1-3-5-19-27-35(51-39(47)31-41)33(43)25-21-15-11-7-9-13-17-23-29-37(45)49-32-50-38(46)30-24-18-14-10-8-12-16-22-26-34(44)36(52-40(42)48)28-20-6-4-2/h15-16,21-22,33-36,43-44H,3-14,17-20,23-32H2,1-2H3/b21-15-,22-16-
• InChIKey: BHHSFVOPUHYHMV-BMJUYKDLSA-N
• XLogP: 10.47
• TPSA: 145.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 35
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.78
LogP ≤ 5	10.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-13-carbonobromidoyloxy-12-hydroxyoctadec-9-enoyl]oxymethyl (Z)-13-(2-bromoacetyl)oxy-12-hydroxyoctadec-9-enoate?

The IUPAC name of [(Z)-13-carbonobromidoyloxy-12-hydroxyoctadec-9-enoyl]oxymethyl (Z)-13-(2-bromoacetyl)oxy-12-hydroxyoctadec-9-enoate (CID 118032810) is [(Z)-13-carbonobromidoyloxy-12-hydroxyoctadec-9-enoyl]oxymethyl (Z)-13-(2-bromoacetyl)oxy-12-hydroxyoctadec-9-enoate.

What is the SMILES notation for [(Z)-13-carbonobromidoyloxy-12-hydroxyoctadec-9-enoyl]oxymethyl (Z)-13-(2-bromoacetyl)oxy-12-hydroxyoctadec-9-enoate?

The canonical SMILES for [(Z)-13-carbonobromidoyloxy-12-hydroxyoctadec-9-enoyl]oxymethyl (Z)-13-(2-bromoacetyl)oxy-12-hydroxyoctadec-9-enoate is CCCCCC(OC(=O)Br)C(O)C/C=C\CCCCCCCC(=O)OCOC(=O)CCCCCCC/C=C\CC(O)C(CCCCC)OC(=O)CBr.

What is the InChIKey of [(Z)-13-carbonobromidoyloxy-12-hydroxyoctadec-9-enoyl]oxymethyl (Z)-13-(2-bromoacetyl)oxy-12-hydroxyoctadec-9-enoate?

The InChIKey is BHHSFVOPUHYHMV-BMJUYKDLSA-N. The full InChI is InChI=1S/C40H68Br2O10/c1-3-5-19-27-35(51-39(47)31-41)33(43)25-21-15-11-7-9-13-17-23-29-37(45)49-32-50-38(46)30-24-18-14-10-8-12-16-22-26-34(44)36(52-40(42)48)28-20-6-4-2/h15-16,21-22,33-36,43-44H,3-14,17-20,23-32H2,1-2H3/b21-15-,22-16-.

What are the key properties of [(Z)-13-carbonobromidoyloxy-12-hydroxyoctadec-9-enoyl]oxymethyl (Z)-13-(2-bromoacetyl)oxy-12-hydroxyoctadec-9-enoate?

[(Z)-13-carbonobromidoyloxy-12-hydroxyoctadec-9-enoyl]oxymethyl (Z)-13-(2-bromoacetyl)oxy-12-hydroxyoctadec-9-enoate has a molecular weight of 868.78 g/mol, XLogP of 10.47, 35 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-13-carbonobromidoyloxy-12-hydroxyoctadec-9-enoyl]oxymethyl (Z)-13-(2-bromoacetyl)oxy-12-hydroxyoctadec-9-enoate is sourced from PubChem (CID 118032810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).