1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,12,12,12-icosafluorododecyl prop-2-enoate

C15H8F20O2 — CID 141062357

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,12,12,12-icosafluorododecyl 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)C(F)(F)C(F)CCC(F)(F)F
InChIInChI=1S/C15H8F20O2/c1-2-6(36)37-15(34,35)14(32,33)13(30,31)12(28,29)11(26,27)10(24,25)9(22,23)8(20,21)5(16)3-4-7(17,18)19/h2,5H,1,3-4H2
InChIKeyCJKRMEOOVNWCQD-UHFFFAOYSA-N
MW600.19 g/mol
LogP7.44
Rot. Bonds12

About 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,12,12,12-icosafluorododecyl prop-2-enoate

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,12,12,12-icosafluorododecyl prop-2-enoate (PubChem CID 141062357) has the molecular formula C15H8F20O2 and a molecular weight of 600.19 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,12,12,12-icosafluorododecyl prop-2-enoate.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,12,12,12-icosafluorododecyl prop-2-enoate
PubChem CID141062357
Molecular FormulaC15H8F20O2
Molecular Weight600.19 g/mol
Exact Mass600.02
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,12,12,12-icosafluorododecyl 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)C(F)(F)C(F)CCC(F)(F)F
InChIInChI=1S/C15H8F20O2/c1-2-6(36)37-15(34,35)14(32,33)13(30,31)12(28,29)11(26,27)10(24,25)9(22,23)8(20,21)5(16)3-4-7(17,18)19/h2,5H,1,3-4H2
InChIKeyCJKRMEOOVNWCQD-UHFFFAOYSA-N
XLogP7.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.19
LogP ≤ 57.44
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 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,12,12,12-icosafluorododecyl prop-2-enoate?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,12,12,12-icosafluorododecyl prop-2-enoate (CID 141062357) is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,12,12,12-icosafluorododecyl prop-2-enoate.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,12,12,12-icosafluorododecyl prop-2-enoate?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,12,12,12-icosafluorododecyl 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)C(F)(F)C(F)CCC(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,12,12,12-icosafluorododecyl prop-2-enoate?
The InChIKey is CJKRMEOOVNWCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F20O2/c1-2-6(36)37-15(34,35)14(32,33)13(30,31)12(28,29)11(26,27)10(24,25)9(22,23)8(20,21)5(16)3-4-7(17,18)19/h2,5H,1,3-4H2.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,12,12,12-icosafluorododecyl prop-2-enoate?
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,12,12,12-icosafluorododecyl prop-2-enoate has a molecular weight of 600.19 g/mol, XLogP of 7.44, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,12,12,12-icosafluorododecyl prop-2-enoate is sourced from PubChem (CID 141062357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).