1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl 2-chloropent-2-enoate

C13H6ClF17O2 — CID 175049393

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl 2-chloropent-2-enoate
SMILESCCC=C(Cl)C(=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)F
InChIInChI=1S/C13H6ClF17O2/c1-2-3-4(14)5(32)33-13(30,31)11(25,26)9(21,22)7(17,18)6(15,16)8(19,20)10(23,24)12(27,28)29/h3H,2H2,1H3
InChIKeyRMOSPFGDKIIYRR-UHFFFAOYSA-N
MW552.61 g/mol
LogP7.03
Rot. Bonds9

About 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl 2-chloropent-2-enoate

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl 2-chloropent-2-enoate (PubChem CID 175049393) has the molecular formula C13H6ClF17O2 and a molecular weight of 552.61 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl 2-chloropent-2-enoate.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl 2-chloropent-2-enoate
PubChem CID175049393
Molecular FormulaC13H6ClF17O2
Molecular Weight552.61 g/mol
Exact Mass551.98
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl 2-chloropent-2-enoate
SMILESCCC=C(Cl)C(=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)F
InChIInChI=1S/C13H6ClF17O2/c1-2-3-4(14)5(32)33-13(30,31)11(25,26)9(21,22)7(17,18)6(15,16)8(19,20)10(23,24)12(27,28)29/h3H,2H2,1H3
InChIKeyRMOSPFGDKIIYRR-UHFFFAOYSA-N
XLogP7.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.61
LogP ≤ 57.03
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'}

Analyze 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl 2-chloropent-2-enoate with MolForge

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Related Compounds

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-heptatriacontafluorooctadecyl 2-methylpent-2-enoate
CID 173370334
1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy)but-1-en-1-ol
CID 173171355
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl 3,4,4,5,5,6,6,7,7,8,9,9-dodecafluoro-2-propylidenenonanoate
CID 175572440
1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecan-2-yl 2-methylpent-2-enoate
CID 174528669
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-methyltridec-2-enoate
CID 175381852
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-tritriacontafluorohexadecyl 2-chloroacetate
CID 178076325
bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl) propanedioate
CID 162538080
bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl) but-2-enedioate
CID 173040296
2-amino-1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)-1-oxopent-2-ene-3-sulfinate
CID 174554203
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl 2,2,2-trifluoroacetate
CID 11039479
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-nonacosafluorotetradecyl prop-2-enoate
CID 20977299
1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl octanoate
CID 20979428

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl 2-chloropent-2-enoate?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl 2-chloropent-2-enoate (CID 175049393) is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl 2-chloropent-2-enoate.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl 2-chloropent-2-enoate?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl 2-chloropent-2-enoate is CCC=C(Cl)C(=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)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl 2-chloropent-2-enoate?
The InChIKey is RMOSPFGDKIIYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClF17O2/c1-2-3-4(14)5(32)33-13(30,31)11(25,26)9(21,22)7(17,18)6(15,16)8(19,20)10(23,24)12(27,28)29/h3H,2H2,1H3.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl 2-chloropent-2-enoate?
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl 2-chloropent-2-enoate has a molecular weight of 552.61 g/mol, XLogP of 7.03, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl 2-chloropent-2-enoate is sourced from PubChem (CID 175049393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).