3-O-[[3,3-dimethyl-2-(2-methylpropyl)pentanoyl]oxymethyl] 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) propanedioate

C21H29F9O6 — CID 90191139

About 3-O-[[3,3-dimethyl-2-(2-methylpropyl)pentanoyl]oxymethyl] 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) propanedioate

3-O-[[3,3-dimethyl-2-(2-methylpropyl)pentanoyl]oxymethyl] 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) propanedioate (PubChem CID 90191139) has the molecular formula C21H29F9O6 and a molecular weight of 548.44 g/mol. Its IUPAC name is 3-O-[[3,3-dimethyl-2-(2-methylpropyl)pentanoyl]oxymethyl] 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) propanedioate.

Molecular Properties

• Compound Name: 3-O-[[3,3-dimethyl-2-(2-methylpropyl)pentanoyl]oxymethyl] 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) propanedioate
• PubChem CID: 90191139
• Molecular Formula: C21H29F9O6
• Molecular Weight: 548.44 g/mol
• Exact Mass: 548.18
• IUPAC Name: 3-O-[[3,3-dimethyl-2-(2-methylpropyl)pentanoyl]oxymethyl] 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) propanedioate
• SMILES: CCC(C)(C)C(CC(C)C)C(=O)OCOC(=O)CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C21H29F9O6/c1-6-17(4,5)13(9-12(2)3)16(33)36-11-35-15(32)10-14(31)34-8-7-18(22,23)19(24,25)20(26,27)21(28,29)30/h12-13H,6-11H2,1-5H3
• InChIKey: XSGRJGKBVZXOGR-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.44
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-O-[[3,3-dimethyl-2-(2-methylpropyl)pentanoyl]oxymethyl] 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) propanedioate?

The IUPAC name of 3-O-[[3,3-dimethyl-2-(2-methylpropyl)pentanoyl]oxymethyl] 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) propanedioate (CID 90191139) is 3-O-[[3,3-dimethyl-2-(2-methylpropyl)pentanoyl]oxymethyl] 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) propanedioate.

What is the SMILES notation for 3-O-[[3,3-dimethyl-2-(2-methylpropyl)pentanoyl]oxymethyl] 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) propanedioate?

The canonical SMILES for 3-O-[[3,3-dimethyl-2-(2-methylpropyl)pentanoyl]oxymethyl] 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) propanedioate is CCC(C)(C)C(CC(C)C)C(=O)OCOC(=O)CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of 3-O-[[3,3-dimethyl-2-(2-methylpropyl)pentanoyl]oxymethyl] 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) propanedioate?

The InChIKey is XSGRJGKBVZXOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F9O6/c1-6-17(4,5)13(9-12(2)3)16(33)36-11-35-15(32)10-14(31)34-8-7-18(22,23)19(24,25)20(26,27)21(28,29)30/h12-13H,6-11H2,1-5H3.

What are the key properties of 3-O-[[3,3-dimethyl-2-(2-methylpropyl)pentanoyl]oxymethyl] 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) propanedioate?

3-O-[[3,3-dimethyl-2-(2-methylpropyl)pentanoyl]oxymethyl] 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) propanedioate has a molecular weight of 548.44 g/mol, XLogP of 5.92, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-[[3,3-dimethyl-2-(2-methylpropyl)pentanoyl]oxymethyl] 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) propanedioate is sourced from PubChem (CID 90191139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).