bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) 2-methylidenebutanedioate

C25H12F34O4 — CID 20678086

About bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) 2-methylidenebutanedioate

bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) 2-methylidenebutanedioate (PubChem CID 20678086) has the molecular formula C25H12F34O4 and a molecular weight of 1022.30 g/mol. Its IUPAC name is bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) 2-methylidenebutanedioate.

Molecular Properties

• Compound Name: bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) 2-methylidenebutanedioate
• PubChem CID: 20678086
• Molecular Formula: C25H12F34O4
• Molecular Weight: 1022.30 g/mol
• Exact Mass: 1022.02
• IUPAC Name: bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) 2-methylidenebutanedioate
• SMILES: C=C(CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C25H12F34O4/c1-7(9(61)63-5-3-11(28,29)13(32,33)15(36,37)17(40,41)19(44,45)21(48,49)23(52,53)25(57,58)59)6-8(60)62-4-2-10(26,27)12(30,31)14(34,35)16(38,39)18(42,43)20(46,47)22(50,51)24(54,55)56/h1-6H2
• InChIKey: CUTJHVWHAABDGN-UHFFFAOYSA-N
• XLogP: 11.82
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 21
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1022.30
LogP ≤ 5	11.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) 2-methylidenebutanedioate?

The IUPAC name of bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) 2-methylidenebutanedioate (CID 20678086) is bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) 2-methylidenebutanedioate.

What is the SMILES notation for bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) 2-methylidenebutanedioate?

The canonical SMILES for bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) 2-methylidenebutanedioate is C=C(CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) 2-methylidenebutanedioate?

The InChIKey is CUTJHVWHAABDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H12F34O4/c1-7(9(61)63-5-3-11(28,29)13(32,33)15(36,37)17(40,41)19(44,45)21(48,49)23(52,53)25(57,58)59)6-8(60)62-4-2-10(26,27)12(30,31)14(34,35)16(38,39)18(42,43)20(46,47)22(50,51)24(54,55)56/h1-6H2.

What are the key properties of bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) 2-methylidenebutanedioate?

bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) 2-methylidenebutanedioate has a molecular weight of 1022.30 g/mol, XLogP of 11.82, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) 2-methylidenebutanedioate is sourced from PubChem (CID 20678086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).