5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-4-methyl-5-oxopentanoic acid;methane

C19H32F12O4 — CID 158834605

IUPAC5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-4-methyl-5-oxopentanoic acid;methane
SMILESC.C.C.C.CCC(CC(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C(=O)O
InChIInChI=1S/C15H16F12O4.4CH4/c1-3-7(8(28)29)4-6(2)9(30)31-5-11(18,19)13(22,23)15(26,27)14(24,25)12(20,21)10(16)17;;;;/h6-7,10H,3-5H2,1-2H3,(H,28,29);4*1H4
InChIKeyIXLYHAUSACBYRZ-UHFFFAOYSA-N
MW552.44 g/mol
LogP7.65
Rot. Bonds12

About 5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-4-methyl-5-oxopentanoic acid;methane

5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-4-methyl-5-oxopentanoic acid;methane (PubChem CID 158834605) has the molecular formula C19H32F12O4 and a molecular weight of 552.44 g/mol. Its IUPAC name is 5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-4-methyl-5-oxopentanoic acid;methane.

Molecular Properties

Compound Name5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-4-methyl-5-oxopentanoic acid;methane
PubChem CID158834605
Molecular FormulaC19H32F12O4
Molecular Weight552.44 g/mol
Exact Mass552.21
IUPAC Name5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-4-methyl-5-oxopentanoic acid;methane
SMILESC.C.C.C.CCC(CC(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C(=O)O
InChIInChI=1S/C15H16F12O4.4CH4/c1-3-7(8(28)29)4-6(2)9(30)31-5-11(18,19)13(22,23)15(26,27)14(24,25)12(20,21)10(16)17;;;;/h6-7,10H,3-5H2,1-2H3,(H,28,29);4*1H4
InChIKeyIXLYHAUSACBYRZ-UHFFFAOYSA-N
XLogP7.65
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.44
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-methylbutanoate;1-methylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylic acid
CID 159925741
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-octadecafluorodecyl 2-methylbutanoate
CID 54056563
1-O-methyl 5-O-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) 2-ethyl-4-methylpentanedioate
CID 58426023
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl acetate
CID 13155363
bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl) carbonate
CID 99769617
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-heptylundecanoate
CID 139714182
5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-4-methyl-5-oxopentanoic acid;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate
CID 158871166
2-ethyl-4-[3-[3-[3-[3-[3-[3-[3-(3-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxycarbonyl]-6-methyl-7-oxo-7-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)heptanoic acid;methane
CID 157160728
bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) but-2-enedioate
CID 73182527
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2,2,3,3,4,4,4-heptafluorobutyl carbonate
CID 99769595
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl [(3R)-2,2,3,4,4,4-hexafluorobutyl] carbonate
CID 99769610
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl octanoate
CID 19775989

Frequently Asked Questions

What is the IUPAC name of 5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-4-methyl-5-oxopentanoic acid;methane?
The IUPAC name of 5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-4-methyl-5-oxopentanoic acid;methane (CID 158834605) is 5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-4-methyl-5-oxopentanoic acid;methane.
What is the SMILES notation for 5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-4-methyl-5-oxopentanoic acid;methane?
The canonical SMILES for 5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-4-methyl-5-oxopentanoic acid;methane is C.C.C.C.CCC(CC(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C(=O)O.
What is the InChIKey of 5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-4-methyl-5-oxopentanoic acid;methane?
The InChIKey is IXLYHAUSACBYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F12O4.4CH4/c1-3-7(8(28)29)4-6(2)9(30)31-5-11(18,19)13(22,23)15(26,27)14(24,25)12(20,21)10(16)17;;;;/h6-7,10H,3-5H2,1-2H3,(H,28,29);4*1H4.
What are the key properties of 5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-4-methyl-5-oxopentanoic acid;methane?
5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-4-methyl-5-oxopentanoic acid;methane has a molecular weight of 552.44 g/mol, XLogP of 7.65, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-4-methyl-5-oxopentanoic acid;methane is sourced from PubChem (CID 158834605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).