lithium;disodium;dichloromethane;methyl 3-formylbenzoate;methyl 3-(1-hydroxyoctyl)benzoate;methyl 3-octanoylbenzoate;3-octanoylbenzoate;3-octanoylbenzoic acid;oxido formate;hydroxide

C73H97Cl2LiNa2O19 — CID 160952454

About lithium;disodium;dichloromethane;methyl 3-formylbenzoate;methyl 3-(1-hydroxyoctyl)benzoate;methyl 3-octanoylbenzoate;3-octanoylbenzoate;3-octanoylbenzoic acid;oxido formate;hydroxide

lithium;disodium;dichloromethane;methyl 3-formylbenzoate;methyl 3-(1-hydroxyoctyl)benzoate;methyl 3-octanoylbenzoate;3-octanoylbenzoate;3-octanoylbenzoic acid;oxido formate;hydroxide (PubChem CID 160952454) has the molecular formula C73H97Cl2LiNa2O19 and a molecular weight of 1402.39 g/mol. Its IUPAC name is lithium;disodium;dichloromethane;methyl 3-formylbenzoate;methyl 3-(1-hydroxyoctyl)benzoate;methyl 3-octanoylbenzoate;3-octanoylbenzoate;3-octanoylbenzoic acid;oxido formate;hydroxide.

Molecular Properties

• Compound Name: lithium;disodium;dichloromethane;methyl 3-formylbenzoate;methyl 3-(1-hydroxyoctyl)benzoate;methyl 3-octanoylbenzoate;3-octanoylbenzoate;3-octanoylbenzoic acid;oxido formate;hydroxide
• PubChem CID: 160952454
• Molecular Formula: C73H97Cl2LiNa2O19
• Molecular Weight: 1402.39 g/mol
• Exact Mass: 1400.60
• IUPAC Name: lithium;disodium;dichloromethane;methyl 3-formylbenzoate;methyl 3-(1-hydroxyoctyl)benzoate;methyl 3-octanoylbenzoate;3-octanoylbenzoate;3-octanoylbenzoic acid;oxido formate;hydroxide
• SMILES: CCCCCCCC(=O)c1cccc(C(=O)O)c1.CCCCCCCC(=O)c1cccc(C(=O)OC)c1.CCCCCCCC(=O)c1cccc(C(=O)[O-])c1.CCCCCCCC(O)c1cccc(C(=O)OC)c1.COC(=O)c1cccc(C=O)c1.ClCCl.O=CO[O-].[Li+].[Na+].[Na+].[OH-]
• InChI: InChI=1S/C16H24O3.C16H22O3.2C15H20O3.C9H8O3.CH2Cl2.CH2O3.Li.2Na.H2O/c2*1-3-4-5-6-7-11-15(17)13-9-8-10-14(12-13)16(18)19-2;2*1-2-3-4-5-6-10-14(16)12-8-7-9-13(11-12)15(17)18;1-12-9(11)8-4-2-3-7(5-8)6-10;2-1-3;2-1-4-3;;;;/h8-10,12,15,17H,3-7,11H2,1-2H3;8-10,12H,3-7,11H2,1-2H3;2*7-9,11H,2-6,10H2,1H3,(H,17,18);2-6H,1H3;1H2;1,3H;;;;1H2/q;;;;;;;3*+1;/p-3
• InChIKey: KIESRAWZBCXYKI-UHFFFAOYSA-K
• XLogP: 6.38
• TPSA: 324.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 35
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1402.39
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;disodium;dichloromethane;methyl 3-formylbenzoate;methyl 3-(1-hydroxyoctyl)benzoate;methyl 3-octanoylbenzoate;3-octanoylbenzoate;3-octanoylbenzoic acid;oxido formate;hydroxide?

The IUPAC name of lithium;disodium;dichloromethane;methyl 3-formylbenzoate;methyl 3-(1-hydroxyoctyl)benzoate;methyl 3-octanoylbenzoate;3-octanoylbenzoate;3-octanoylbenzoic acid;oxido formate;hydroxide (CID 160952454) is lithium;disodium;dichloromethane;methyl 3-formylbenzoate;methyl 3-(1-hydroxyoctyl)benzoate;methyl 3-octanoylbenzoate;3-octanoylbenzoate;3-octanoylbenzoic acid;oxido formate;hydroxide.

What is the SMILES notation for lithium;disodium;dichloromethane;methyl 3-formylbenzoate;methyl 3-(1-hydroxyoctyl)benzoate;methyl 3-octanoylbenzoate;3-octanoylbenzoate;3-octanoylbenzoic acid;oxido formate;hydroxide?

The canonical SMILES for lithium;disodium;dichloromethane;methyl 3-formylbenzoate;methyl 3-(1-hydroxyoctyl)benzoate;methyl 3-octanoylbenzoate;3-octanoylbenzoate;3-octanoylbenzoic acid;oxido formate;hydroxide is CCCCCCCC(=O)c1cccc(C(=O)O)c1.CCCCCCCC(=O)c1cccc(C(=O)OC)c1.CCCCCCCC(=O)c1cccc(C(=O)[O-])c1.CCCCCCCC(O)c1cccc(C(=O)OC)c1.COC(=O)c1cccc(C=O)c1.ClCCl.O=CO[O-].[Li+].[Na+].[Na+].[OH-].

What is the InChIKey of lithium;disodium;dichloromethane;methyl 3-formylbenzoate;methyl 3-(1-hydroxyoctyl)benzoate;methyl 3-octanoylbenzoate;3-octanoylbenzoate;3-octanoylbenzoic acid;oxido formate;hydroxide?

The InChIKey is KIESRAWZBCXYKI-UHFFFAOYSA-K. The full InChI is InChI=1S/C16H24O3.C16H22O3.2C15H20O3.C9H8O3.CH2Cl2.CH2O3.Li.2Na.H2O/c2*1-3-4-5-6-7-11-15(17)13-9-8-10-14(12-13)16(18)19-2;2*1-2-3-4-5-6-10-14(16)12-8-7-9-13(11-12)15(17)18;1-12-9(11)8-4-2-3-7(5-8)6-10;2-1-3;2-1-4-3;;;;/h8-10,12,15,17H,3-7,11H2,1-2H3;8-10,12H,3-7,11H2,1-2H3;2*7-9,11H,2-6,10H2,1H3,(H,17,18);2-6H,1H3;1H2;1,3H;;;;1H2/q;;;;;;;3*+1;/p-3.

What are the key properties of lithium;disodium;dichloromethane;methyl 3-formylbenzoate;methyl 3-(1-hydroxyoctyl)benzoate;methyl 3-octanoylbenzoate;3-octanoylbenzoate;3-octanoylbenzoic acid;oxido formate;hydroxide?

lithium;disodium;dichloromethane;methyl 3-formylbenzoate;methyl 3-(1-hydroxyoctyl)benzoate;methyl 3-octanoylbenzoate;3-octanoylbenzoate;3-octanoylbenzoic acid;oxido formate;hydroxide has a molecular weight of 1402.39 g/mol, XLogP of 6.38, 35 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;disodium;dichloromethane;methyl 3-formylbenzoate;methyl 3-(1-hydroxyoctyl)benzoate;methyl 3-octanoylbenzoate;3-octanoylbenzoate;3-octanoylbenzoic acid;oxido formate;hydroxide is sourced from PubChem (CID 160952454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).