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

C13H7F17O2 — CID 18679053

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9-heptadecafluorodecyl 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(C)F
InChIInChI=1S/C13H7F17O2/c1-3-5(31)32-13(29,30)12(27,28)11(25,26)10(23,24)9(21,22)8(19,20)7(17,18)6(15,16)4(2)14/h3-4H,1H2,2H3
InChIKeyHIKSJNJYMGCSLU-UHFFFAOYSA-N
MW518.16 g/mol
LogP6.11
Rot. Bonds10

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

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9-heptadecafluorodecyl prop-2-enoate (PubChem CID 18679053) has the molecular formula C13H7F17O2 and a molecular weight of 518.16 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9-heptadecafluorodecyl prop-2-enoate.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9-heptadecafluorodecyl prop-2-enoate
PubChem CID18679053
Molecular FormulaC13H7F17O2
Molecular Weight518.16 g/mol
Exact Mass518.02
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9-heptadecafluorodecyl 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(C)F
InChIInChI=1S/C13H7F17O2/c1-3-5(31)32-13(29,30)12(27,28)11(25,26)10(23,24)9(21,22)8(19,20)7(17,18)6(15,16)4(2)14/h3-4H,1H2,2H3
InChIKeyHIKSJNJYMGCSLU-UHFFFAOYSA-N
XLogP6.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.16
LogP ≤ 56.11
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 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9-heptadecafluorodecyl prop-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-henicosafluorododecyl prop-2-enoate
CID 87290750
1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptyl prop-2-enoate
CID 91461694
1,1,2,2,3,3,4,4,5,5,6,6,7,10,10,10-hexadecafluorodecyl prop-2-enoate
CID 139715016
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
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-tridecafluorooctyl 2-methylprop-2-enoate
CID 54400013
1,1,2,2,3,3,4,4,5,8,8,8-dodecafluorooctyl prop-2-enoate
CID 87435634
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,10,10,10-nonadecafluorodecyl prop-2-enoate
CID 87227707
1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl prop-2-enoate
CID 21087786
4-O-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11-henicosafluorododecyl) 1-O-[3-[methyl-bis(trimethylsilyloxy)silyl]propyl] but-2-enedioate
CID 54167565
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecan-2-yl prop-2-enoate
CID 21257919
(1,1,2,2,3,5,5,5-octafluoro-3-methylpentyl) prop-2-enoate
CID 175460309

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-heptadecafluorodecyl prop-2-enoate?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9-heptadecafluorodecyl prop-2-enoate (CID 18679053) is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9-heptadecafluorodecyl 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-heptadecafluorodecyl prop-2-enoate?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9-heptadecafluorodecyl 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(C)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9-heptadecafluorodecyl prop-2-enoate?
The InChIKey is HIKSJNJYMGCSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F17O2/c1-3-5(31)32-13(29,30)12(27,28)11(25,26)10(23,24)9(21,22)8(19,20)7(17,18)6(15,16)4(2)14/h3-4H,1H2,2H3.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9-heptadecafluorodecyl prop-2-enoate?
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9-heptadecafluorodecyl prop-2-enoate has a molecular weight of 518.16 g/mol, XLogP of 6.11, 10 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-heptadecafluorodecyl prop-2-enoate is sourced from PubChem (CID 18679053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).