1,1,2,2,3,3,4,4,5,5,6,6,7,7,12,12,12-heptadecafluorododecyl prop-2-enoate

C15H11F17O2 — CID 87847189

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,7,7,12,12,12-heptadecafluorododecyl prop-2-enoate
SMILESC=CC(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCC(F)(F)F
InChIInChI=1S/C15H11F17O2/c1-2-7(33)34-15(31,32)14(29,30)13(27,28)12(25,26)11(23,24)10(21,22)8(16,17)5-3-4-6-9(18,19)20/h2H,1,3-6H2
InChIKeyNVYYCYBVCOTAMA-UHFFFAOYSA-N
MW546.22 g/mol
LogP7.24
Rot. Bonds12

About 1,1,2,2,3,3,4,4,5,5,6,6,7,7,12,12,12-heptadecafluorododecyl prop-2-enoate

1,1,2,2,3,3,4,4,5,5,6,6,7,7,12,12,12-heptadecafluorododecyl prop-2-enoate (PubChem CID 87847189) has the molecular formula C15H11F17O2 and a molecular weight of 546.22 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,12,12,12-heptadecafluorododecyl prop-2-enoate.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,12,12,12-heptadecafluorododecyl prop-2-enoate
PubChem CID87847189
Molecular FormulaC15H11F17O2
Molecular Weight546.22 g/mol
Exact Mass546.05
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,12,12,12-heptadecafluorododecyl prop-2-enoate
SMILESC=CC(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCC(F)(F)F
InChIInChI=1S/C15H11F17O2/c1-2-7(33)34-15(31,32)14(29,30)13(27,28)12(25,26)11(23,24)10(21,22)8(16,17)5-3-4-6-9(18,19)20/h2H,1,3-6H2
InChIKeyNVYYCYBVCOTAMA-UHFFFAOYSA-N
XLogP7.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.22
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 1,1,2,2,3,3,4,4,5,5,6,6,7,7,12,12,12-heptadecafluorododecyl prop-2-enoate?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,12,12,12-heptadecafluorododecyl prop-2-enoate (CID 87847189) is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,12,12,12-heptadecafluorododecyl prop-2-enoate.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,12,12,12-heptadecafluorododecyl prop-2-enoate?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,12,12,12-heptadecafluorododecyl prop-2-enoate is C=CC(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCC(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,12,12,12-heptadecafluorododecyl prop-2-enoate?
The InChIKey is NVYYCYBVCOTAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F17O2/c1-2-7(33)34-15(31,32)14(29,30)13(27,28)12(25,26)11(23,24)10(21,22)8(16,17)5-3-4-6-9(18,19)20/h2H,1,3-6H2.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,12,12,12-heptadecafluorododecyl prop-2-enoate?
1,1,2,2,3,3,4,4,5,5,6,6,7,7,12,12,12-heptadecafluorododecyl prop-2-enoate has a molecular weight of 546.22 g/mol, XLogP of 7.24, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,12,12,12-heptadecafluorododecyl prop-2-enoate is sourced from PubChem (CID 87847189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).