5-acetyloxy-4-(3,3,4,4,5,5-hexafluoropentoxycarbonyl)-1-(4-methyl-2,5-dioxooxolan-3-yl)heptane-1,2,3-tricarboxylic acid

C23H26F6O13 — CID 23557998

IUPAC5-acetyloxy-4-(3,3,4,4,5,5-hexafluoropentoxycarbonyl)-1-(4-methyl-2,5-dioxooxolan-3-yl)heptane-1,2,3-tricarboxylic acid
SMILESCCC(OC(C)=O)C(C(=O)OCCC(F)(F)C(F)(F)C(F)F)C(C(=O)O)C(C(=O)O)C(C(=O)O)C1C(=O)OC(=O)C1C
InChIInChI=1S/C23H26F6O13/c1-4-9(41-8(3)30)11(19(38)40-6-5-22(26,27)23(28,29)21(24)25)13(16(33)34)14(17(35)36)12(15(31)32)10-7(2)18(37)42-20(10)39/h7,9-14,21H,4-6H2,1-3H3,(H,31,32)(H,33,34)(H,35,36)
InChIKeyWOPNSGWQTZNQAE-UHFFFAOYSA-N
MW624.44 g/mol
LogP1.85
Rot. Bonds16

About 5-acetyloxy-4-(3,3,4,4,5,5-hexafluoropentoxycarbonyl)-1-(4-methyl-2,5-dioxooxolan-3-yl)heptane-1,2,3-tricarboxylic acid

5-acetyloxy-4-(3,3,4,4,5,5-hexafluoropentoxycarbonyl)-1-(4-methyl-2,5-dioxooxolan-3-yl)heptane-1,2,3-tricarboxylic acid (PubChem CID 23557998) has the molecular formula C23H26F6O13 and a molecular weight of 624.44 g/mol. Its IUPAC name is 5-acetyloxy-4-(3,3,4,4,5,5-hexafluoropentoxycarbonyl)-1-(4-methyl-2,5-dioxooxolan-3-yl)heptane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name5-acetyloxy-4-(3,3,4,4,5,5-hexafluoropentoxycarbonyl)-1-(4-methyl-2,5-dioxooxolan-3-yl)heptane-1,2,3-tricarboxylic acid
PubChem CID23557998
Molecular FormulaC23H26F6O13
Molecular Weight624.44 g/mol
Exact Mass624.13
IUPAC Name5-acetyloxy-4-(3,3,4,4,5,5-hexafluoropentoxycarbonyl)-1-(4-methyl-2,5-dioxooxolan-3-yl)heptane-1,2,3-tricarboxylic acid
SMILESCCC(OC(C)=O)C(C(=O)OCCC(F)(F)C(F)(F)C(F)F)C(C(=O)O)C(C(=O)O)C(C(=O)O)C1C(=O)OC(=O)C1C
InChIInChI=1S/C23H26F6O13/c1-4-9(41-8(3)30)11(19(38)40-6-5-22(26,27)23(28,29)21(24)25)13(16(33)34)14(17(35)36)12(15(31)32)10-7(2)18(37)42-20(10)39/h7,9-14,21H,4-6H2,1-3H3,(H,31,32)(H,33,34)(H,35,36)
InChIKeyWOPNSGWQTZNQAE-UHFFFAOYSA-N
XLogP1.85
TPSA207.87 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.44
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 5-acetyloxy-4-(3,3,4,4,5,5-hexafluoropentoxycarbonyl)-1-(4-methyl-2,5-dioxooxolan-3-yl)heptane-1,2,3-tricarboxylic acid with MolForge

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Related Compounds

2-(4-methyl-2,5-dioxooxolan-3-yl)-3-(1-phenylpropyl)butanedioic acid
CID 54265099
2-(1-acetyloxypropyl)-3-methylbutanedioic acid
CID 58640823
6,6,7,7,8,8-hexafluorooctyl 2-methylbutanoate
CID 20727697
3-hexan-3-yl-4-methyloxolane-2,5-dione
CID 90441665
3-(1,1-diethoxybutan-2-yl)-4-methyloxolane-2,5-dione
CID 18716736
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-octadecafluoroundecyl 2-methylprop-2-enoate
CID 54159363
2,3,4-triacetyloxybutanoic acid
CID 77215762
4-O-[3,3,4,5,5,6,6-heptafluoro-4-(1,1,2,2-tetrafluoroethyl)hexyl] 1-O-hexyl 2-ethylbutanedioate
CID 21049974
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecyl 2-heptylundecanoate
CID 139714172
[1,5-bis(3,3,4,4,5,5,6,6-octafluorohexoxy)-1,5-dioxopentan-2-yl]-trimethylazanium
CID 20783134
(1,1,1-trifluoro-3-methoxypropan-2-yl) acetate
CID 135252232
1,1,1,2,2-pentafluoropentan-3-yl acetate
CID 154326138

Frequently Asked Questions

What is the IUPAC name of 5-acetyloxy-4-(3,3,4,4,5,5-hexafluoropentoxycarbonyl)-1-(4-methyl-2,5-dioxooxolan-3-yl)heptane-1,2,3-tricarboxylic acid?
The IUPAC name of 5-acetyloxy-4-(3,3,4,4,5,5-hexafluoropentoxycarbonyl)-1-(4-methyl-2,5-dioxooxolan-3-yl)heptane-1,2,3-tricarboxylic acid (CID 23557998) is 5-acetyloxy-4-(3,3,4,4,5,5-hexafluoropentoxycarbonyl)-1-(4-methyl-2,5-dioxooxolan-3-yl)heptane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 5-acetyloxy-4-(3,3,4,4,5,5-hexafluoropentoxycarbonyl)-1-(4-methyl-2,5-dioxooxolan-3-yl)heptane-1,2,3-tricarboxylic acid?
The canonical SMILES for 5-acetyloxy-4-(3,3,4,4,5,5-hexafluoropentoxycarbonyl)-1-(4-methyl-2,5-dioxooxolan-3-yl)heptane-1,2,3-tricarboxylic acid is CCC(OC(C)=O)C(C(=O)OCCC(F)(F)C(F)(F)C(F)F)C(C(=O)O)C(C(=O)O)C(C(=O)O)C1C(=O)OC(=O)C1C.
What is the InChIKey of 5-acetyloxy-4-(3,3,4,4,5,5-hexafluoropentoxycarbonyl)-1-(4-methyl-2,5-dioxooxolan-3-yl)heptane-1,2,3-tricarboxylic acid?
The InChIKey is WOPNSGWQTZNQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F6O13/c1-4-9(41-8(3)30)11(19(38)40-6-5-22(26,27)23(28,29)21(24)25)13(16(33)34)14(17(35)36)12(15(31)32)10-7(2)18(37)42-20(10)39/h7,9-14,21H,4-6H2,1-3H3,(H,31,32)(H,33,34)(H,35,36).
What are the key properties of 5-acetyloxy-4-(3,3,4,4,5,5-hexafluoropentoxycarbonyl)-1-(4-methyl-2,5-dioxooxolan-3-yl)heptane-1,2,3-tricarboxylic acid?
5-acetyloxy-4-(3,3,4,4,5,5-hexafluoropentoxycarbonyl)-1-(4-methyl-2,5-dioxooxolan-3-yl)heptane-1,2,3-tricarboxylic acid has a molecular weight of 624.44 g/mol, XLogP of 1.85, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyloxy-4-(3,3,4,4,5,5-hexafluoropentoxycarbonyl)-1-(4-methyl-2,5-dioxooxolan-3-yl)heptane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 23557998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).