1-O-(4,4-dimethylhexanoyloxymethyl) 3-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) propanedioate

C15H20F6O6 — CID 89030920

IUPAC1-O-(4,4-dimethylhexanoyloxymethyl) 3-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) propanedioate
SMILESCCC(C)(C)CCC(=O)OCOC(=O)CC(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H20F6O6/c1-4-13(2,3)6-5-9(22)25-8-26-10(23)7-11(24)27-12(14(16,17)18)15(19,20)21/h12H,4-8H2,1-3H3
InChIKeyBNAIMLGMTOLSFX-UHFFFAOYSA-N
MW410.31 g/mol
LogP3.67
Rot. Bonds9

About 1-O-(4,4-dimethylhexanoyloxymethyl) 3-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) propanedioate

1-O-(4,4-dimethylhexanoyloxymethyl) 3-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) propanedioate (PubChem CID 89030920) has the molecular formula C15H20F6O6 and a molecular weight of 410.31 g/mol. Its IUPAC name is 1-O-(4,4-dimethylhexanoyloxymethyl) 3-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) propanedioate.

Molecular Properties

Compound Name1-O-(4,4-dimethylhexanoyloxymethyl) 3-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) propanedioate
PubChem CID89030920
Molecular FormulaC15H20F6O6
Molecular Weight410.31 g/mol
Exact Mass410.12
IUPAC Name1-O-(4,4-dimethylhexanoyloxymethyl) 3-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) propanedioate
SMILESCCC(C)(C)CCC(=O)OCOC(=O)CC(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H20F6O6/c1-4-13(2,3)6-5-9(22)25-8-26-10(23)7-11(24)27-12(14(16,17)18)15(19,20)21/h12H,4-8H2,1-3H3
InChIKeyBNAIMLGMTOLSFX-UHFFFAOYSA-N
XLogP3.67
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.31
LogP ≤ 53.67
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
3-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-[(4-methyl-2-propan-2-ylpentanoyl)oxymethyl] propanedioate
CID 135249020
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
1,1,1,3,3,3-hexafluoropropan-2-yl 5-methyl-5-(2-methylbutanoyloxy)hexanoate
CID 58005005
[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2-methyl-2-(trifluoromethyl)butanoate
CID 135139140
3-ethylpentan-3-yl 4,4-dimethylhexanoate
CID 88590012
1,1,1,3,3,3-hexafluoropropan-2-yl (2R)-2-ethylhexanoate
CID 125478870
4-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-(3,3,5,5-tetrafluorohexyl) butanedioate;4-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-(3,3,3-trifluoropropyl) butanedioate;1-O-(2,2-dimethylbutanoyloxymethyl) 3-O-(1,1,1-trifluoropropan-2-yl) propanedioate;3-O-(2,2-dimethylbutanoyloxymethyl) 1-O-(3,3,3-trifluoropropyl) propanedioate
CID 123304817
1,1,1,3,3,3-hexafluoropropan-2-yl 3-methylbutanoate
CID 162592800
1,1,1,3,3,3-hexafluoropropan-2-yl 2-methyl-2-propan-2-ylpentanoate
CID 87171126
1-O-(2,2,3,3,3-pentafluoropropyl) 3-O-[[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxymethyl] propanedioate
CID 88895102
4,4-dimethylhexanoic acid
CID 12563914

Frequently Asked Questions

What is the IUPAC name of 1-O-(4,4-dimethylhexanoyloxymethyl) 3-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) propanedioate?
The IUPAC name of 1-O-(4,4-dimethylhexanoyloxymethyl) 3-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) propanedioate (CID 89030920) is 1-O-(4,4-dimethylhexanoyloxymethyl) 3-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) propanedioate.
What is the SMILES notation for 1-O-(4,4-dimethylhexanoyloxymethyl) 3-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) propanedioate?
The canonical SMILES for 1-O-(4,4-dimethylhexanoyloxymethyl) 3-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) propanedioate is CCC(C)(C)CCC(=O)OCOC(=O)CC(=O)OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-O-(4,4-dimethylhexanoyloxymethyl) 3-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) propanedioate?
The InChIKey is BNAIMLGMTOLSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F6O6/c1-4-13(2,3)6-5-9(22)25-8-26-10(23)7-11(24)27-12(14(16,17)18)15(19,20)21/h12H,4-8H2,1-3H3.
What are the key properties of 1-O-(4,4-dimethylhexanoyloxymethyl) 3-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) propanedioate?
1-O-(4,4-dimethylhexanoyloxymethyl) 3-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) propanedioate has a molecular weight of 410.31 g/mol, XLogP of 3.67, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(4,4-dimethylhexanoyloxymethyl) 3-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) propanedioate is sourced from PubChem (CID 89030920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).