(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-hexyldecyl) 2-methylprop-2-enoate

C20H21F17O2 — CID 18794977

IUPAC(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-hexyldecyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CCCCCC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H21F17O2/c1-4-5-6-7-8-11(9-39-12(38)10(2)3)13(21,22)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)37/h11H,2,4-9H2,1,3H3
InChIKeyJHRUXVULWNGZDN-UHFFFAOYSA-N
MW616.35 g/mol
LogP8.70
Rot. Bonds15

About (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-hexyldecyl) 2-methylprop-2-enoate

(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-hexyldecyl) 2-methylprop-2-enoate (PubChem CID 18794977) has the molecular formula C20H21F17O2 and a molecular weight of 616.35 g/mol. Its IUPAC name is (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-hexyldecyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-hexyldecyl) 2-methylprop-2-enoate
PubChem CID18794977
Molecular FormulaC20H21F17O2
Molecular Weight616.35 g/mol
Exact Mass616.13
IUPAC Name(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-hexyldecyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CCCCCC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H21F17O2/c1-4-5-6-7-8-11(9-39-12(38)10(2)3)13(21,22)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)37/h11H,2,4-9H2,1,3H3
InChIKeyJHRUXVULWNGZDN-UHFFFAOYSA-N
XLogP8.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.35
LogP ≤ 58.70
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 (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-hexyldecyl) 2-methylprop-2-enoate?
The IUPAC name of (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-hexyldecyl) 2-methylprop-2-enoate (CID 18794977) is (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-hexyldecyl) 2-methylprop-2-enoate.
What is the SMILES notation for (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-hexyldecyl) 2-methylprop-2-enoate?
The canonical SMILES for (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-hexyldecyl) 2-methylprop-2-enoate is C=C(C)C(=O)OCC(CCCCCC)C(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 (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-hexyldecyl) 2-methylprop-2-enoate?
The InChIKey is JHRUXVULWNGZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F17O2/c1-4-5-6-7-8-11(9-39-12(38)10(2)3)13(21,22)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)37/h11H,2,4-9H2,1,3H3.
What are the key properties of (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-hexyldecyl) 2-methylprop-2-enoate?
(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-hexyldecyl) 2-methylprop-2-enoate has a molecular weight of 616.35 g/mol, XLogP of 8.70, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-hexyldecyl) 2-methylprop-2-enoate is sourced from PubChem (CID 18794977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).