dimethyl 2,3-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)butanedioate

C22H12F30O4 — CID 15006640

About dimethyl 2,3-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)butanedioate

dimethyl 2,3-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)butanedioate (PubChem CID 15006640) has the molecular formula C22H12F30O4 and a molecular weight of 910.27 g/mol. Its IUPAC name is dimethyl 2,3-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)butanedioate.

Molecular Properties

• Compound Name: dimethyl 2,3-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)butanedioate
• PubChem CID: 15006640
• Molecular Formula: C22H12F30O4
• Molecular Weight: 910.27 g/mol
• Exact Mass: 910.03
• IUPAC Name: dimethyl 2,3-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)butanedioate
• SMILES: COC(=O)C(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OC
• InChI: InChI=1S/C22H12F30O4/c1-55-7(53)5(3-9(23,24)11(27,28)13(31,32)15(35,36)17(39,40)19(43,44)21(47,48)49)6(8(54)56-2)4-10(25,26)12(29,30)14(33,34)16(37,38)18(41,42)20(45,46)22(50,51)52/h5-6H,3-4H2,1-2H3
• InChIKey: SYWXBBUSEBCPOV-UHFFFAOYSA-N
• XLogP: 10.09
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	910.27
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,3-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)butanedioate?

The IUPAC name of dimethyl 2,3-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)butanedioate (CID 15006640) is dimethyl 2,3-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)butanedioate.

What is the SMILES notation for dimethyl 2,3-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)butanedioate?

The canonical SMILES for dimethyl 2,3-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)butanedioate is COC(=O)C(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OC.

What is the InChIKey of dimethyl 2,3-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)butanedioate?

The InChIKey is SYWXBBUSEBCPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F30O4/c1-55-7(53)5(3-9(23,24)11(27,28)13(31,32)15(35,36)17(39,40)19(43,44)21(47,48)49)6(8(54)56-2)4-10(25,26)12(29,30)14(33,34)16(37,38)18(41,42)20(45,46)22(50,51)52/h5-6H,3-4H2,1-2H3.

What are the key properties of dimethyl 2,3-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)butanedioate?

dimethyl 2,3-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)butanedioate has a molecular weight of 910.27 g/mol, XLogP of 10.09, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2,3-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)butanedioate is sourced from PubChem (CID 15006640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).