1-O-(2,2,3,3,3-pentafluoropropyl) 3-O-[[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxymethyl] propanedioate

C21H33F5O6 — CID 88895102

IUPAC1-O-(2,2,3,3,3-pentafluoropropyl) 3-O-[[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxymethyl] propanedioate
SMILESCCC(C)(C)CC(C)(C(=O)OCOC(=O)CC(=O)OCC(F)(F)C(F)(F)F)C(C)(C)CC
InChIInChI=1S/C21H33F5O6/c1-8-17(3,4)11-19(7,18(5,6)9-2)16(29)32-13-31-15(28)10-14(27)30-12-20(22,23)21(24,25)26/h8-13H2,1-7H3
InChIKeyQEUYFYJUDKGBRS-UHFFFAOYSA-N
MW476.48 g/mol
LogP5.43
Rot. Bonds12

About 1-O-(2,2,3,3,3-pentafluoropropyl) 3-O-[[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxymethyl] propanedioate

1-O-(2,2,3,3,3-pentafluoropropyl) 3-O-[[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxymethyl] propanedioate (PubChem CID 88895102) has the molecular formula C21H33F5O6 and a molecular weight of 476.48 g/mol. Its IUPAC name is 1-O-(2,2,3,3,3-pentafluoropropyl) 3-O-[[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxymethyl] propanedioate.

Molecular Properties

Compound Name1-O-(2,2,3,3,3-pentafluoropropyl) 3-O-[[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxymethyl] propanedioate
PubChem CID88895102
Molecular FormulaC21H33F5O6
Molecular Weight476.48 g/mol
Exact Mass476.22
IUPAC Name1-O-(2,2,3,3,3-pentafluoropropyl) 3-O-[[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxymethyl] propanedioate
SMILESCCC(C)(C)CC(C)(C(=O)OCOC(=O)CC(=O)OCC(F)(F)C(F)(F)F)C(C)(C)CC
InChIInChI=1S/C21H33F5O6/c1-8-17(3,4)11-19(7,18(5,6)9-2)16(29)32-13-31-15(28)10-14(27)30-12-20(22,23)21(24,25)26/h8-13H2,1-7H3
InChIKeyQEUYFYJUDKGBRS-UHFFFAOYSA-N
XLogP5.43
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.48
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 3-O-[[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxymethyl] propanedioate
CID 89467626
[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethyl] 2-ethyl-2,4,4-trimethylhexanoate
CID 89163980
3-O-[(2-ethyl-3,3-dimethylpentanoyl)oxymethyl] 1-O-(2,2,3,3,3-pentafluoropropyl) propanedioate
CID 89467628
[2-methyl-4-oxo-4-(2,2,3,3,3-pentafluoropropoxy)butan-2-yl] 2,4,4-trimethyl-2-propan-2-ylhexanoate
CID 89030592
2,2-dimethylbutyl 3,3,4,4,4-pentafluorobutanoate
CID 162194215
2,2,3,3,3-pentafluoropropyl 2,2-dimethylbutanoate
CID 59693462
1,1,2,2-tetrafluoro-2-[2-[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxyethoxy]ethanesulfonic acid
CID 155203543
2,2,2-trifluoroethyl 2-methyl-2-(trifluoromethyl)butanoate
CID 23594538
[5,5,5-trifluoro-4-(trifluoromethyl)pentan-2-yl] 2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoate
CID 118450092
2,2,3,3,3-pentafluoropropyl 3-(diethylamino)propanoate
CID 59204036
4-[3-ethoxy-1,1,1-trifluoro-3-oxo-2-[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxypropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid
CID 138551319
2,2-dimethylbutyl 3,3,3-trifluoropropanoate
CID 140839252

Frequently Asked Questions

What is the IUPAC name of 1-O-(2,2,3,3,3-pentafluoropropyl) 3-O-[[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxymethyl] propanedioate?
The IUPAC name of 1-O-(2,2,3,3,3-pentafluoropropyl) 3-O-[[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxymethyl] propanedioate (CID 88895102) is 1-O-(2,2,3,3,3-pentafluoropropyl) 3-O-[[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxymethyl] propanedioate.
What is the SMILES notation for 1-O-(2,2,3,3,3-pentafluoropropyl) 3-O-[[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxymethyl] propanedioate?
The canonical SMILES for 1-O-(2,2,3,3,3-pentafluoropropyl) 3-O-[[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxymethyl] propanedioate is CCC(C)(C)CC(C)(C(=O)OCOC(=O)CC(=O)OCC(F)(F)C(F)(F)F)C(C)(C)CC.
What is the InChIKey of 1-O-(2,2,3,3,3-pentafluoropropyl) 3-O-[[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxymethyl] propanedioate?
The InChIKey is QEUYFYJUDKGBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33F5O6/c1-8-17(3,4)11-19(7,18(5,6)9-2)16(29)32-13-31-15(28)10-14(27)30-12-20(22,23)21(24,25)26/h8-13H2,1-7H3.
What are the key properties of 1-O-(2,2,3,3,3-pentafluoropropyl) 3-O-[[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxymethyl] propanedioate?
1-O-(2,2,3,3,3-pentafluoropropyl) 3-O-[[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxymethyl] propanedioate has a molecular weight of 476.48 g/mol, XLogP of 5.43, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2,2,3,3,3-pentafluoropropyl) 3-O-[[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxymethyl] propanedioate is sourced from PubChem (CID 88895102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).