2-(2,2-dimethylbutanoyloxy)ethylphosphonic acid;3-methylbutyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate

C28H54NO11P — CID 123668561

About 2-(2,2-dimethylbutanoyloxy)ethylphosphonic acid;3-methylbutyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate

2-(2,2-dimethylbutanoyloxy)ethylphosphonic acid;3-methylbutyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate (PubChem CID 123668561) has the molecular formula C28H54NO11P and a molecular weight of 611.71 g/mol. Its IUPAC name is 2-(2,2-dimethylbutanoyloxy)ethylphosphonic acid;3-methylbutyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate.

Molecular Properties

• Compound Name: 2-(2,2-dimethylbutanoyloxy)ethylphosphonic acid;3-methylbutyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate
• PubChem CID: 123668561
• Molecular Formula: C28H54NO11P
• Molecular Weight: 611.71 g/mol
• Exact Mass: 611.34
• IUPAC Name: 2-(2,2-dimethylbutanoyloxy)ethylphosphonic acid;3-methylbutyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate
• SMILES: CCC(C)(C)C(=O)OCCNC(=O)OCCCCCC(=O)OCCC(C)C.CCC(C)(C)C(=O)OCCP(=O)(O)O
• InChI: InChI=1S/C20H37NO6.C8H17O5P/c1-6-20(4,5)18(23)26-15-12-21-19(24)27-13-9-7-8-10-17(22)25-14-11-16(2)3;1-4-8(2,3)7(9)13-5-6-14(10,11)12/h16H,6-15H2,1-5H3,(H,21,24);4-6H2,1-3H3,(H2,10,11,12)
• InChIKey: PIHAMYSBBVHHME-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 174.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.71
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylbutanoyloxy)ethylphosphonic acid;3-methylbutyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate?

The IUPAC name of 2-(2,2-dimethylbutanoyloxy)ethylphosphonic acid;3-methylbutyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate (CID 123668561) is 2-(2,2-dimethylbutanoyloxy)ethylphosphonic acid;3-methylbutyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate.

What is the SMILES notation for 2-(2,2-dimethylbutanoyloxy)ethylphosphonic acid;3-methylbutyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate?

The canonical SMILES for 2-(2,2-dimethylbutanoyloxy)ethylphosphonic acid;3-methylbutyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate is CCC(C)(C)C(=O)OCCNC(=O)OCCCCCC(=O)OCCC(C)C.CCC(C)(C)C(=O)OCCP(=O)(O)O.

What is the InChIKey of 2-(2,2-dimethylbutanoyloxy)ethylphosphonic acid;3-methylbutyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate?

The InChIKey is PIHAMYSBBVHHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37NO6.C8H17O5P/c1-6-20(4,5)18(23)26-15-12-21-19(24)27-13-9-7-8-10-17(22)25-14-11-16(2)3;1-4-8(2,3)7(9)13-5-6-14(10,11)12/h16H,6-15H2,1-5H3,(H,21,24);4-6H2,1-3H3,(H2,10,11,12).

What are the key properties of 2-(2,2-dimethylbutanoyloxy)ethylphosphonic acid;3-methylbutyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate?

2-(2,2-dimethylbutanoyloxy)ethylphosphonic acid;3-methylbutyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate has a molecular weight of 611.71 g/mol, XLogP of 4.99, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,2-dimethylbutanoyloxy)ethylphosphonic acid;3-methylbutyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate is sourced from PubChem (CID 123668561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).