(6,6,7,7,8,8,9,9,10,10,11,11-dodecafluoro-1-hydroxyundecyl) prop-2-enoate

C14H14F12O3 — CID 150825127

IUPAC(6,6,7,7,8,8,9,9,10,10,11,11-dodecafluoro-1-hydroxyundecyl) prop-2-enoate
SMILESC=CC(=O)OC(O)CCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C14H14F12O3/c1-2-7(27)29-8(28)5-3-4-6-10(17,18)12(21,22)14(25,26)13(23,24)11(19,20)9(15)16/h2,8-9,28H,1,3-6H2
InChIKeyKKTLMEDLYNNIKG-UHFFFAOYSA-N
MW458.24 g/mol
LogP5.04
Rot. Bonds12

About (6,6,7,7,8,8,9,9,10,10,11,11-dodecafluoro-1-hydroxyundecyl) prop-2-enoate

(6,6,7,7,8,8,9,9,10,10,11,11-dodecafluoro-1-hydroxyundecyl) prop-2-enoate (PubChem CID 150825127) has the molecular formula C14H14F12O3 and a molecular weight of 458.24 g/mol. Its IUPAC name is (6,6,7,7,8,8,9,9,10,10,11,11-dodecafluoro-1-hydroxyundecyl) prop-2-enoate.

Molecular Properties

Compound Name(6,6,7,7,8,8,9,9,10,10,11,11-dodecafluoro-1-hydroxyundecyl) prop-2-enoate
PubChem CID150825127
Molecular FormulaC14H14F12O3
Molecular Weight458.24 g/mol
Exact Mass458.08
IUPAC Name(6,6,7,7,8,8,9,9,10,10,11,11-dodecafluoro-1-hydroxyundecyl) prop-2-enoate
SMILESC=CC(=O)OC(O)CCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C14H14F12O3/c1-2-7(27)29-8(28)5-3-4-6-10(17,18)12(21,22)14(25,26)13(23,24)11(19,20)9(15)16/h2,8-9,28H,1,3-6H2
InChIKeyKKTLMEDLYNNIKG-UHFFFAOYSA-N
XLogP5.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.24
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-hexadecafluoro-1-hydroxydodecyl) prop-2-enoate
CID 151340565
[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-1-hydroxy-12-(trifluoromethyl)tridecyl] prop-2-enoate
CID 151526100
1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-heptadecafluorononyl prop-2-enoate
CID 22465163
1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptyl prop-2-enoate
CID 91461694
1-hydroxyoctyl prop-2-enoate
CID 22340227
[1-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl] prop-2-enoate
CID 152734803
5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl prop-2-enoate
CID 52991911
1,1,2,2,3,3,4,4,5,5,6,6,7,7,12,12,12-heptadecafluorododecyl prop-2-enoate
CID 87847189
1,1,2,2,3,3,4,4,5,5,10,10,10-tridecafluorodecyl prop-2-enoate
CID 175790972
[4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-3-(trifluoromethyl)nonyl] prop-2-enoate
CID 58729239
10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-henicosafluorononadecyl prop-2-enoate
CID 175938284
4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononan-3-yl prop-2-enoate
CID 175043248

Frequently Asked Questions

What is the IUPAC name of (6,6,7,7,8,8,9,9,10,10,11,11-dodecafluoro-1-hydroxyundecyl) prop-2-enoate?
The IUPAC name of (6,6,7,7,8,8,9,9,10,10,11,11-dodecafluoro-1-hydroxyundecyl) prop-2-enoate (CID 150825127) is (6,6,7,7,8,8,9,9,10,10,11,11-dodecafluoro-1-hydroxyundecyl) prop-2-enoate.
What is the SMILES notation for (6,6,7,7,8,8,9,9,10,10,11,11-dodecafluoro-1-hydroxyundecyl) prop-2-enoate?
The canonical SMILES for (6,6,7,7,8,8,9,9,10,10,11,11-dodecafluoro-1-hydroxyundecyl) prop-2-enoate is C=CC(=O)OC(O)CCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of (6,6,7,7,8,8,9,9,10,10,11,11-dodecafluoro-1-hydroxyundecyl) prop-2-enoate?
The InChIKey is KKTLMEDLYNNIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F12O3/c1-2-7(27)29-8(28)5-3-4-6-10(17,18)12(21,22)14(25,26)13(23,24)11(19,20)9(15)16/h2,8-9,28H,1,3-6H2.
What are the key properties of (6,6,7,7,8,8,9,9,10,10,11,11-dodecafluoro-1-hydroxyundecyl) prop-2-enoate?
(6,6,7,7,8,8,9,9,10,10,11,11-dodecafluoro-1-hydroxyundecyl) prop-2-enoate has a molecular weight of 458.24 g/mol, XLogP of 5.04, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6,6,7,7,8,8,9,9,10,10,11,11-dodecafluoro-1-hydroxyundecyl) prop-2-enoate is sourced from PubChem (CID 150825127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).