[4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-3-(trifluoromethyl)nonyl] prop-2-enoate

C13H9F15O2 — CID 58729239

IUPAC[4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-3-(trifluoromethyl)nonyl] prop-2-enoate
SMILESC=CC(=O)OCCC(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C13H9F15O2/c1-2-6(29)30-4-3-5(10(20,21)22)8(16,17)11(23,24)13(27,28)12(25,26)9(18,19)7(14)15/h2,5,7H,1,3-4H2
InChIKeyHYPLDNQULSGMDY-UHFFFAOYSA-N
MW482.18 g/mol
LogP5.73
Rot. Bonds10

About [4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-3-(trifluoromethyl)nonyl] prop-2-enoate

[4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-3-(trifluoromethyl)nonyl] prop-2-enoate (PubChem CID 58729239) has the molecular formula C13H9F15O2 and a molecular weight of 482.18 g/mol. Its IUPAC name is [4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-3-(trifluoromethyl)nonyl] prop-2-enoate.

Molecular Properties

Compound Name[4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-3-(trifluoromethyl)nonyl] prop-2-enoate
PubChem CID58729239
Molecular FormulaC13H9F15O2
Molecular Weight482.18 g/mol
Exact Mass482.04
IUPAC Name[4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-3-(trifluoromethyl)nonyl] prop-2-enoate
SMILESC=CC(=O)OCCC(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C13H9F15O2/c1-2-6(29)30-4-3-5(10(20,21)22)8(16,17)11(23,24)13(27,28)12(25,26)9(18,19)7(14)15/h2,5,7H,1,3-4H2
InChIKeyHYPLDNQULSGMDY-UHFFFAOYSA-N
XLogP5.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.18
LogP ≤ 55.73
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 [4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-3-(trifluoromethyl)nonyl] 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-tetradecafluoroheptyl prop-2-enoate
CID 91461694
1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-heptadecafluorononyl prop-2-enoate
CID 22465163
(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-hexadecafluoro-1-hydroxydodecyl) prop-2-enoate
CID 151340565
[7-(difluoromethyl)-3,3,4,4,5,5,6,6,7,8,8,8-dodecafluorooctyl] prop-2-enoate
CID 172511249
(6,6,7,7,8,8,9,9,10,10,11,11-dodecafluoro-1-hydroxyundecyl) prop-2-enoate
CID 150825127
(3-chloro-4-hydroxybutyl) prop-2-enoate
CID 88836729
3,3-difluorobutyl prop-2-enoate
CID 139844098
bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) but-2-enedioate
CID 73182527
(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-pentacosafluoro-2-methyltetradecyl) prop-2-enoate
CID 152676014
[3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoro-10-prop-2-enoyloxy-2,2,9,9-tetrakis(prop-2-enoyloxymethyl)decyl] prop-2-enoate
CID 118919135
3,4,4-trimethylpentyl prop-2-enoate
CID 151450744
(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-prop-2-enoyloxydecyl) prop-2-enoate
CID 87166349

Frequently Asked Questions

What is the IUPAC name of [4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-3-(trifluoromethyl)nonyl] prop-2-enoate?
The IUPAC name of [4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-3-(trifluoromethyl)nonyl] prop-2-enoate (CID 58729239) is [4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-3-(trifluoromethyl)nonyl] prop-2-enoate.
What is the SMILES notation for [4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-3-(trifluoromethyl)nonyl] prop-2-enoate?
The canonical SMILES for [4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-3-(trifluoromethyl)nonyl] prop-2-enoate is C=CC(=O)OCCC(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of [4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-3-(trifluoromethyl)nonyl] prop-2-enoate?
The InChIKey is HYPLDNQULSGMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F15O2/c1-2-6(29)30-4-3-5(10(20,21)22)8(16,17)11(23,24)13(27,28)12(25,26)9(18,19)7(14)15/h2,5,7H,1,3-4H2.
What are the key properties of [4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-3-(trifluoromethyl)nonyl] prop-2-enoate?
[4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-3-(trifluoromethyl)nonyl] prop-2-enoate has a molecular weight of 482.18 g/mol, XLogP of 5.73, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-3-(trifluoromethyl)nonyl] prop-2-enoate is sourced from PubChem (CID 58729239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).