3-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-[(4-methyl-2-propan-2-ylpentanoyl)oxymethyl] propanedioate

C16H22F6O6 — CID 135249020

IUPAC3-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-[(4-methyl-2-propan-2-ylpentanoyl)oxymethyl] propanedioate
SMILESCC(C)CC(C(=O)OCOC(=O)CC(=O)OC(C(F)(F)F)C(F)(F)F)C(C)C
InChIInChI=1S/C16H22F6O6/c1-8(2)5-10(9(3)4)13(25)27-7-26-11(23)6-12(24)28-14(15(17,18)19)16(20,21)22/h8-10,14H,5-7H2,1-4H3
InChIKeyOKLZUOVRGCYJGQ-UHFFFAOYSA-N
MW424.33 g/mol
LogP3.78
Rot. Bonds9

About 3-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-[(4-methyl-2-propan-2-ylpentanoyl)oxymethyl] propanedioate

3-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-[(4-methyl-2-propan-2-ylpentanoyl)oxymethyl] propanedioate (PubChem CID 135249020) has the molecular formula C16H22F6O6 and a molecular weight of 424.33 g/mol. Its IUPAC name is 3-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-[(4-methyl-2-propan-2-ylpentanoyl)oxymethyl] propanedioate.

Molecular Properties

Compound Name3-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-[(4-methyl-2-propan-2-ylpentanoyl)oxymethyl] propanedioate
PubChem CID135249020
Molecular FormulaC16H22F6O6
Molecular Weight424.33 g/mol
Exact Mass424.13
IUPAC Name3-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-[(4-methyl-2-propan-2-ylpentanoyl)oxymethyl] propanedioate
SMILESCC(C)CC(C(=O)OCOC(=O)CC(=O)OC(C(F)(F)F)C(F)(F)F)C(C)C
InChIInChI=1S/C16H22F6O6/c1-8(2)5-10(9(3)4)13(25)27-7-26-11(23)6-12(24)28-14(15(17,18)19)16(20,21)22/h8-10,14H,5-7H2,1-4H3
InChIKeyOKLZUOVRGCYJGQ-UHFFFAOYSA-N
XLogP3.78
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.33
LogP ≤ 53.78
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'}

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Related Compounds

3-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-(2,2,2-trifluoroethyl) propanedioate
CID 11013103
1-O-(4,4-dimethylhexanoyloxymethyl) 3-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) propanedioate
CID 89030920
1,1,1,3,3,3-hexafluoropropan-2-yl 3-methylbutanoate
CID 162592800
1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 9-O-(2-hydroxyethyl) 2-fluoro-3,6-dimethyl-2-(2-methylpropyl)-8-propan-2-ylnonanedioate
CID 175617932
bis(2,6-dimethylheptan-4-yl) propanedioate
CID 174999173
(2S)-4-methyl-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pentanoic acid
CID 124634079
1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 4-O-propan-2-yl 2-methylidenebutanedioate
CID 139842361
5-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) (3S,4R)-3-hydroxy-2-methylidene-4-(2-methylpropyl)pentanedioate
CID 101397562
12-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-(1,1,1-trifluoropropan-2-yl) dodecanedioate
CID 157102228
methyl (2R)-4-methyl-2-(trifluoromethylsulfonyloxy)pentanoate
CID 11747870
diethyl (2R,3R)-2,3-bis(2-methylpropyl)butanedioate
CID 100932305
3-O-[[3,3-dimethyl-2-(2-methylpropyl)pentanoyl]oxymethyl] 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) propanedioate
CID 90191139

Frequently Asked Questions

What is the IUPAC name of 3-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-[(4-methyl-2-propan-2-ylpentanoyl)oxymethyl] propanedioate?
The IUPAC name of 3-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-[(4-methyl-2-propan-2-ylpentanoyl)oxymethyl] propanedioate (CID 135249020) is 3-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-[(4-methyl-2-propan-2-ylpentanoyl)oxymethyl] propanedioate.
What is the SMILES notation for 3-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-[(4-methyl-2-propan-2-ylpentanoyl)oxymethyl] propanedioate?
The canonical SMILES for 3-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-[(4-methyl-2-propan-2-ylpentanoyl)oxymethyl] propanedioate is CC(C)CC(C(=O)OCOC(=O)CC(=O)OC(C(F)(F)F)C(F)(F)F)C(C)C.
What is the InChIKey of 3-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-[(4-methyl-2-propan-2-ylpentanoyl)oxymethyl] propanedioate?
The InChIKey is OKLZUOVRGCYJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F6O6/c1-8(2)5-10(9(3)4)13(25)27-7-26-11(23)6-12(24)28-14(15(17,18)19)16(20,21)22/h8-10,14H,5-7H2,1-4H3.
What are the key properties of 3-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-[(4-methyl-2-propan-2-ylpentanoyl)oxymethyl] propanedioate?
3-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-[(4-methyl-2-propan-2-ylpentanoyl)oxymethyl] propanedioate has a molecular weight of 424.33 g/mol, XLogP of 3.78, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-[(4-methyl-2-propan-2-ylpentanoyl)oxymethyl] propanedioate is sourced from PubChem (CID 135249020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).