4-(1-cyclohexyl-2,2,3,3,4,4,5,5-octafluoropentoxy)-4-oxobut-2-enoic acid

C15H16F8O4 — CID 54372941

IUPAC4-(1-cyclohexyl-2,2,3,3,4,4,5,5-octafluoropentoxy)-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)OC(C1CCCCC1)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C15H16F8O4/c16-12(17)14(20,21)15(22,23)13(18,19)11(8-4-2-1-3-5-8)27-10(26)7-6-9(24)25/h6-8,11-12H,1-5H2,(H,24,25)
InChIKeyUUMIKRWXWLRLBT-UHFFFAOYSA-N
MW412.27 g/mol
LogP4.29
Rot. Bonds8

About 4-(1-cyclohexyl-2,2,3,3,4,4,5,5-octafluoropentoxy)-4-oxobut-2-enoic acid

4-(1-cyclohexyl-2,2,3,3,4,4,5,5-octafluoropentoxy)-4-oxobut-2-enoic acid (PubChem CID 54372941) has the molecular formula C15H16F8O4 and a molecular weight of 412.27 g/mol. Its IUPAC name is 4-(1-cyclohexyl-2,2,3,3,4,4,5,5-octafluoropentoxy)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(1-cyclohexyl-2,2,3,3,4,4,5,5-octafluoropentoxy)-4-oxobut-2-enoic acid
PubChem CID54372941
Molecular FormulaC15H16F8O4
Molecular Weight412.27 g/mol
Exact Mass412.09
IUPAC Name4-(1-cyclohexyl-2,2,3,3,4,4,5,5-octafluoropentoxy)-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)OC(C1CCCCC1)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C15H16F8O4/c16-12(17)14(20,21)15(22,23)13(18,19)11(8-4-2-1-3-5-8)27-10(26)7-6-9(24)25/h6-8,11-12H,1-5H2,(H,24,25)
InChIKeyUUMIKRWXWLRLBT-UHFFFAOYSA-N
XLogP4.29
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.27
LogP ≤ 54.29
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-(1-cyclohexyl-2,2,3,3,4,4,5,5-octafluoropentoxy)-4-oxobut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(4,4,5,5,6,6,7,7-octafluoro-2,2-dimethylheptan-3-yl) (E)-but-2-enedioate
CID 88614544
4-(1-cyclopropylethoxy)-4-oxobut-2-enoic acid
CID 171145916
(E)-4-(3-cyclohexyl-2,2,3,3-tetrafluoropropoxy)-4-oxobut-2-enoic acid
CID 88614855
3-(cyclohexanecarbonyloxy)-3-cyclohexyl-2,2-difluoropropanoic acid
CID 164746616
(Z)-4-oxo-4-(1,2,2-trifluoroethoxy)but-2-enoic acid
CID 174546881
4-(4,4,5,5,6,6,6-heptafluoro-2,2-dimethylhexan-3-yl)oxy-4-oxobut-2-enoic acid
CID 154327558
[(1S)-1-cyclohexyl-2,2-difluorobut-3-enyl] acetate
CID 101216406
(Z)-4-oxo-4-(1,1,1,2,2-pentafluoro-4,4-dimethylpentan-3-yl)oxybut-2-enoic acid
CID 139640278
(Z)-4-oxo-4-(1,1,1,2,2-pentafluoro-4-methylpentan-3-yl)oxybut-2-enoic acid
CID 139640262
4-oxo-4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-methyldecan-3-yl)oxybut-2-enoic acid
CID 154284846
bis(1,1,2,2,3,3-hexafluoropropyl) (Z)-but-2-enedioate
CID 87773236
(Z)-4-oxo-4-[1-propan-2-yl-2-(trifluoromethyl)cyclopentyl]oxybut-2-enoic acid
CID 139640290

Frequently Asked Questions

What is the IUPAC name of 4-(1-cyclohexyl-2,2,3,3,4,4,5,5-octafluoropentoxy)-4-oxobut-2-enoic acid?
The IUPAC name of 4-(1-cyclohexyl-2,2,3,3,4,4,5,5-octafluoropentoxy)-4-oxobut-2-enoic acid (CID 54372941) is 4-(1-cyclohexyl-2,2,3,3,4,4,5,5-octafluoropentoxy)-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(1-cyclohexyl-2,2,3,3,4,4,5,5-octafluoropentoxy)-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(1-cyclohexyl-2,2,3,3,4,4,5,5-octafluoropentoxy)-4-oxobut-2-enoic acid is O=C(O)C=CC(=O)OC(C1CCCCC1)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 4-(1-cyclohexyl-2,2,3,3,4,4,5,5-octafluoropentoxy)-4-oxobut-2-enoic acid?
The InChIKey is UUMIKRWXWLRLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F8O4/c16-12(17)14(20,21)15(22,23)13(18,19)11(8-4-2-1-3-5-8)27-10(26)7-6-9(24)25/h6-8,11-12H,1-5H2,(H,24,25).
What are the key properties of 4-(1-cyclohexyl-2,2,3,3,4,4,5,5-octafluoropentoxy)-4-oxobut-2-enoic acid?
4-(1-cyclohexyl-2,2,3,3,4,4,5,5-octafluoropentoxy)-4-oxobut-2-enoic acid has a molecular weight of 412.27 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyclohexyl-2,2,3,3,4,4,5,5-octafluoropentoxy)-4-oxobut-2-enoic acid is sourced from PubChem (CID 54372941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).