1-O-[2-[4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxyethyl] 4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) butanedioate

C22H34F6O6 — CID 89468015

IUPAC1-O-[2-[4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxyethyl] 4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) butanedioate
SMILESCCC(C)(C)CC(C(=O)OCCOC(=O)CCC(=O)OC(C(F)(F)F)C(F)(F)F)C(C)(C)CC
InChIInChI=1S/C22H34F6O6/c1-7-19(3,4)13-14(20(5,6)8-2)17(31)33-12-11-32-15(29)9-10-16(30)34-18(21(23,24)25)22(26,27)28/h14,18H,7-13H2,1-6H3
InChIKeyNUBIYCBXNKYODH-UHFFFAOYSA-N
MW508.50 g/mol
LogP5.77
Rot. Bonds13

About 1-O-[2-[4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxyethyl] 4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) butanedioate

1-O-[2-[4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxyethyl] 4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) butanedioate (PubChem CID 89468015) has the molecular formula C22H34F6O6 and a molecular weight of 508.50 g/mol. Its IUPAC name is 1-O-[2-[4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxyethyl] 4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) butanedioate.

Molecular Properties

Compound Name1-O-[2-[4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxyethyl] 4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) butanedioate
PubChem CID89468015
Molecular FormulaC22H34F6O6
Molecular Weight508.50 g/mol
Exact Mass508.23
IUPAC Name1-O-[2-[4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxyethyl] 4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) butanedioate
SMILESCCC(C)(C)CC(C(=O)OCCOC(=O)CCC(=O)OC(C(F)(F)F)C(F)(F)F)C(C)(C)CC
InChIInChI=1S/C22H34F6O6/c1-7-19(3,4)13-14(20(5,6)8-2)17(31)33-12-11-32-15(29)9-10-16(30)34-18(21(23,24)25)22(26,27)28/h14,18H,7-13H2,1-6H3
InChIKeyNUBIYCBXNKYODH-UHFFFAOYSA-N
XLogP5.77
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.50
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-O-[2-[4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxyethyl] 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) butanedioate
CID 89468025
1-O-(4,4-dimethylhexanoyloxymethyl) 3-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) propanedioate
CID 89030920
[3,4,4,4-tetrafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)butyl] 4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate
CID 89025505
2-methoxyethyl 2-ethyl-3,3-dimethylpentanoate
CID 142740056
benzyl 4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate
CID 71241285
[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxopropyl] 2-methylbutanoate;rubidium(1+)
CID 59360543
[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2-methyl-2-(trifluoromethyl)butanoate
CID 135139140
2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 59503169
4,4-dimethyl-2-(2-methylbutan-2-yl)-N-oxohexanamide
CID 167255818
2-cyanoethyl 2-(2,2-dimethylpropyl)-3,3-dimethylpentanoate
CID 134267923
1-O-(3-methylpentyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
CID 91732373
propan-2-yl 2-tert-butyl-4,4-dimethylhexanoate
CID 89367103

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-[4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxyethyl] 4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) butanedioate?
The IUPAC name of 1-O-[2-[4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxyethyl] 4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) butanedioate (CID 89468015) is 1-O-[2-[4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxyethyl] 4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) butanedioate.
What is the SMILES notation for 1-O-[2-[4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxyethyl] 4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) butanedioate?
The canonical SMILES for 1-O-[2-[4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxyethyl] 4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) butanedioate is CCC(C)(C)CC(C(=O)OCCOC(=O)CCC(=O)OC(C(F)(F)F)C(F)(F)F)C(C)(C)CC.
What is the InChIKey of 1-O-[2-[4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxyethyl] 4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) butanedioate?
The InChIKey is NUBIYCBXNKYODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34F6O6/c1-7-19(3,4)13-14(20(5,6)8-2)17(31)33-12-11-32-15(29)9-10-16(30)34-18(21(23,24)25)22(26,27)28/h14,18H,7-13H2,1-6H3.
What are the key properties of 1-O-[2-[4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxyethyl] 4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) butanedioate?
1-O-[2-[4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxyethyl] 4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) butanedioate has a molecular weight of 508.50 g/mol, XLogP of 5.77, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-[4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxyethyl] 4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) butanedioate is sourced from PubChem (CID 89468015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).