5-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-2,4-dimethylpent-2-enoic acid

C17H15F17O3 — CID 87699121

IUPAC5-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-2,4-dimethylpent-2-enoic acid
SMILESCC(=CC(C)COCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C17H15F17O3/c1-7(5-8(2)9(35)36)6-37-4-3-10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h5,7H,3-4,6H2,1-2H3,(H,35,36)
InChIKeyPDIQIWBUMNBPIX-UHFFFAOYSA-N
MW590.27 g/mol
LogP7.07
Rot. Bonds13

About 5-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-2,4-dimethylpent-2-enoic acid

5-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-2,4-dimethylpent-2-enoic acid (PubChem CID 87699121) has the molecular formula C17H15F17O3 and a molecular weight of 590.27 g/mol. Its IUPAC name is 5-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-2,4-dimethylpent-2-enoic acid.

Molecular Properties

Compound Name5-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-2,4-dimethylpent-2-enoic acid
PubChem CID87699121
Molecular FormulaC17H15F17O3
Molecular Weight590.27 g/mol
Exact Mass590.07
IUPAC Name5-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-2,4-dimethylpent-2-enoic acid
SMILESCC(=CC(C)COCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C17H15F17O3/c1-7(5-8(2)9(35)36)6-37-4-3-10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h5,7H,3-4,6H2,1-2H3,(H,35,36)
InChIKeyPDIQIWBUMNBPIX-UHFFFAOYSA-N
XLogP7.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.27
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-2,4-dimethylpent-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

Frequently Asked Questions

What is the IUPAC name of 5-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-2,4-dimethylpent-2-enoic acid?
The IUPAC name of 5-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-2,4-dimethylpent-2-enoic acid (CID 87699121) is 5-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-2,4-dimethylpent-2-enoic acid.
What is the SMILES notation for 5-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-2,4-dimethylpent-2-enoic acid?
The canonical SMILES for 5-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-2,4-dimethylpent-2-enoic acid is CC(=CC(C)COCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O.
What is the InChIKey of 5-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-2,4-dimethylpent-2-enoic acid?
The InChIKey is PDIQIWBUMNBPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F17O3/c1-7(5-8(2)9(35)36)6-37-4-3-10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h5,7H,3-4,6H2,1-2H3,(H,35,36).
What are the key properties of 5-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-2,4-dimethylpent-2-enoic acid?
5-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-2,4-dimethylpent-2-enoic acid has a molecular weight of 590.27 g/mol, XLogP of 7.07, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-2,4-dimethylpent-2-enoic acid is sourced from PubChem (CID 87699121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).