4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-4-oxobut-2-enoic acid

C10H7F9O4 — CID 90945500

IUPAC4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H7F9O4/c11-7(12,3-4-23-6(22)2-1-5(20)21)8(13,14)9(15,16)10(17,18)19/h1-2H,3-4H2,(H,20,21)
InChIKeyHEFNGVNQVWLCFI-UHFFFAOYSA-N
MW362.14 g/mol
LogP3.03
Rot. Bonds7

About 4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-4-oxobut-2-enoic acid

4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-4-oxobut-2-enoic acid (PubChem CID 90945500) has the molecular formula C10H7F9O4 and a molecular weight of 362.14 g/mol. Its IUPAC name is 4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-4-oxobut-2-enoic acid
PubChem CID90945500
Molecular FormulaC10H7F9O4
Molecular Weight362.14 g/mol
Exact Mass362.02
IUPAC Name4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H7F9O4/c11-7(12,3-4-23-6(22)2-1-5(20)21)8(13,14)9(15,16)10(17,18)19/h1-2H,3-4H2,(H,20,21)
InChIKeyHEFNGVNQVWLCFI-UHFFFAOYSA-N
XLogP3.03
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.14
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-4-oxobut-2-enoic acid with MolForge

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Related Compounds

bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) but-2-enedioate
CID 2782231
3,3,4,4,5,5,6,6,6-nonafluorohexyl (Z)-but-2-enoate
CID 124747928
1-O-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) 4-O-propan-2-yl (E)-but-2-enedioate
CID 88503706
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecyl acetate
CID 121274321
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
(E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxyethoxy]-4-oxobut-2-enoic acid
CID 6436495
(4-bromo-3,3,4,4-tetrafluorobutyl) 3,3,4,4,5,5,6,6,6-nonafluorohexyl carbonate
CID 99769714
3,3,4,4,5,5,6,6,6-nonafluorohexyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
CID 88941429
3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylpropanoate
CID 88853269
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl N-aminocarbamate
CID 177125212
3,3,4,4,5,5,6,6,6-nonafluorohexyl propyl carbonate
CID 99769637
7,7,8,8,9,9,10,10,10-nonafluorodecyl prop-2-enoate
CID 118106898

Frequently Asked Questions

What is the IUPAC name of 4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-4-oxobut-2-enoic acid?
The IUPAC name of 4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-4-oxobut-2-enoic acid (CID 90945500) is 4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-4-oxobut-2-enoic acid is O=C(O)C=CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-4-oxobut-2-enoic acid?
The InChIKey is HEFNGVNQVWLCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F9O4/c11-7(12,3-4-23-6(22)2-1-5(20)21)8(13,14)9(15,16)10(17,18)19/h1-2H,3-4H2,(H,20,21).
What are the key properties of 4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-4-oxobut-2-enoic acid?
4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-4-oxobut-2-enoic acid has a molecular weight of 362.14 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-4-oxobut-2-enoic acid is sourced from PubChem (CID 90945500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).