propan-2-yl 2-(difluoromethylidene)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate

C13H9F15O2 — CID 53375092

IUPACpropan-2-yl 2-(difluoromethylidene)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate
SMILESCC(C)OC(=O)C(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=C(F)F
InChIInChI=1S/C13H9F15O2/c1-4(2)30-7(29)5(6(14)15)3-8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)28/h4H,3H2,1-2H3
InChIKeyKUCUFZYKKJDWRT-UHFFFAOYSA-N
MW482.18 g/mol
LogP6.22
Rot. Bonds8

About propan-2-yl 2-(difluoromethylidene)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate

propan-2-yl 2-(difluoromethylidene)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate (PubChem CID 53375092) has the molecular formula C13H9F15O2 and a molecular weight of 482.18 g/mol. Its IUPAC name is propan-2-yl 2-(difluoromethylidene)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate.

Molecular Properties

Compound Namepropan-2-yl 2-(difluoromethylidene)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate
PubChem CID53375092
Molecular FormulaC13H9F15O2
Molecular Weight482.18 g/mol
Exact Mass482.04
IUPAC Namepropan-2-yl 2-(difluoromethylidene)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate
SMILESCC(C)OC(=O)C(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=C(F)F
InChIInChI=1S/C13H9F15O2/c1-4(2)30-7(29)5(6(14)15)3-8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)28/h4H,3H2,1-2H3
InChIKeyKUCUFZYKKJDWRT-UHFFFAOYSA-N
XLogP6.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.18
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(difluoromethylidene)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate?
The IUPAC name of propan-2-yl 2-(difluoromethylidene)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate (CID 53375092) is propan-2-yl 2-(difluoromethylidene)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate.
What is the SMILES notation for propan-2-yl 2-(difluoromethylidene)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate?
The canonical SMILES for propan-2-yl 2-(difluoromethylidene)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate is CC(C)OC(=O)C(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=C(F)F.
What is the InChIKey of propan-2-yl 2-(difluoromethylidene)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate?
The InChIKey is KUCUFZYKKJDWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F15O2/c1-4(2)30-7(29)5(6(14)15)3-8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)28/h4H,3H2,1-2H3.
What are the key properties of propan-2-yl 2-(difluoromethylidene)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate?
propan-2-yl 2-(difluoromethylidene)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate has a molecular weight of 482.18 g/mol, XLogP of 6.22, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(difluoromethylidene)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate is sourced from PubChem (CID 53375092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).