4-ethenoxybutyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate

C12H11F11O3 — CID 141293636

IUPAC4-ethenoxybutyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate
SMILESC=COCCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H11F11O3/c1-2-25-5-3-4-6-26-7(24)8(13,14)9(15,16)10(17,18)11(19,20)12(21,22)23/h2H,1,3-6H2
InChIKeyRMUGVCIORAKEHJ-UHFFFAOYSA-N
MW412.20 g/mol
LogP4.57
Rot. Bonds10

About 4-ethenoxybutyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate

4-ethenoxybutyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate (PubChem CID 141293636) has the molecular formula C12H11F11O3 and a molecular weight of 412.20 g/mol. Its IUPAC name is 4-ethenoxybutyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate.

Molecular Properties

Compound Name4-ethenoxybutyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate
PubChem CID141293636
Molecular FormulaC12H11F11O3
Molecular Weight412.20 g/mol
Exact Mass412.05
IUPAC Name4-ethenoxybutyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate
SMILESC=COCCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H11F11O3/c1-2-25-5-3-4-6-26-7(24)8(13,14)9(15,16)10(17,18)11(19,20)12(21,22)23/h2H,1,3-6H2
InChIKeyRMUGVCIORAKEHJ-UHFFFAOYSA-N
XLogP4.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.20
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

octyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate
CID 86127603
2-hydroxyethyl 2,2,3,3,4,4,5,5,5-nonafluoropentanoate
CID 13278449
pentyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 521107
2,2,2-trifluoroethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate
CID 2748479
ethyl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate
CID 526468
1-(3-ethenoxypropoxy)-1,1,2,2,3,3,3-heptafluoropropane
CID 57235301
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91737730
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2,2,3,3-tetrafluoro-5-prop-2-enoyloxypentanoate
CID 88526302
6-(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91736164
5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl prop-2-enoate
CID 52991911
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononaneperoxoate
CID 15687701
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

Frequently Asked Questions

What is the IUPAC name of 4-ethenoxybutyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate?
The IUPAC name of 4-ethenoxybutyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate (CID 141293636) is 4-ethenoxybutyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate.
What is the SMILES notation for 4-ethenoxybutyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate?
The canonical SMILES for 4-ethenoxybutyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate is C=COCCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4-ethenoxybutyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate?
The InChIKey is RMUGVCIORAKEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F11O3/c1-2-25-5-3-4-6-26-7(24)8(13,14)9(15,16)10(17,18)11(19,20)12(21,22)23/h2H,1,3-6H2.
What are the key properties of 4-ethenoxybutyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate?
4-ethenoxybutyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate has a molecular weight of 412.20 g/mol, XLogP of 4.57, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenoxybutyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate is sourced from PubChem (CID 141293636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).