2-ethoxycarbonyl-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-methylundecanoic acid

C15H11F17O4 — CID 88657742

IUPAC2-ethoxycarbonyl-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-methylundecanoic acid
SMILESCCOC(=O)C(C(=O)O)C(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H11F17O4/c1-3-36-7(35)5(6(33)34)4(2)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h4-5H,3H2,1-2H3,(H,33,34)
InChIKeyONXPQTWYLFCMJP-UHFFFAOYSA-N
MW578.22 g/mol
LogP5.90
Rot. Bonds11

About 2-ethoxycarbonyl-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-methylundecanoic acid

2-ethoxycarbonyl-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-methylundecanoic acid (PubChem CID 88657742) has the molecular formula C15H11F17O4 and a molecular weight of 578.22 g/mol. Its IUPAC name is 2-ethoxycarbonyl-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-methylundecanoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-methylundecanoic acid
PubChem CID88657742
Molecular FormulaC15H11F17O4
Molecular Weight578.22 g/mol
Exact Mass578.04
IUPAC Name2-ethoxycarbonyl-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-methylundecanoic acid
SMILESCCOC(=O)C(C(=O)O)C(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H11F17O4/c1-3-36-7(35)5(6(33)34)4(2)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h4-5H,3H2,1-2H3,(H,33,34)
InChIKeyONXPQTWYLFCMJP-UHFFFAOYSA-N
XLogP5.90
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.22
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 2-ethoxycarbonyl-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-methylundecanoic acid with MolForge

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Launch Full Analysis

Related Compounds

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ethyl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate
CID 526468
1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluoro-5-methylnonane
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ethyl 2,3,3,4,4,5,5,6,6,7,7,7-dodecafluoro-2-(trifluoromethyl)heptanoate
CID 174510530
1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-7-methyl-8-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-4-methyldecan-3-yl)oxydecane
CID 175309033
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CID 175586310
diethyl 2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]propanedioate
CID 129383390
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-methyldecanamide
CID 174838828
ethyl 7-chloro-4,4,5,5,6,6,7,7-octafluoro-3-methylheptanoate
CID 15751750
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Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-methylundecanoic acid?
The IUPAC name of 2-ethoxycarbonyl-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-methylundecanoic acid (CID 88657742) is 2-ethoxycarbonyl-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-methylundecanoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-methylundecanoic acid?
The canonical SMILES for 2-ethoxycarbonyl-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-methylundecanoic acid is CCOC(=O)C(C(=O)O)C(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-ethoxycarbonyl-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-methylundecanoic acid?
The InChIKey is ONXPQTWYLFCMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F17O4/c1-3-36-7(35)5(6(33)34)4(2)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h4-5H,3H2,1-2H3,(H,33,34).
What are the key properties of 2-ethoxycarbonyl-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-methylundecanoic acid?
2-ethoxycarbonyl-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-methylundecanoic acid has a molecular weight of 578.22 g/mol, XLogP of 5.90, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-methylundecanoic acid is sourced from PubChem (CID 88657742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).