3-O-[(2-ethyl-3,3-dimethylpentanoyl)oxymethyl] 1-O-(2,2,3,3,3-pentafluoropropyl) propanedioate

C16H23F5O6 — CID 89467628

IUPAC3-O-[(2-ethyl-3,3-dimethylpentanoyl)oxymethyl] 1-O-(2,2,3,3,3-pentafluoropropyl) propanedioate
SMILESCCC(C(=O)OCOC(=O)CC(=O)OCC(F)(F)C(F)(F)F)C(C)(C)CC
InChIInChI=1S/C16H23F5O6/c1-5-10(14(3,4)6-2)13(24)27-9-26-12(23)7-11(22)25-8-15(17,18)16(19,20)21/h10H,5-9H2,1-4H3
InChIKeyLPROGONJACDYIQ-UHFFFAOYSA-N
MW406.34 g/mol
LogP3.62
Rot. Bonds10

About 3-O-[(2-ethyl-3,3-dimethylpentanoyl)oxymethyl] 1-O-(2,2,3,3,3-pentafluoropropyl) propanedioate

3-O-[(2-ethyl-3,3-dimethylpentanoyl)oxymethyl] 1-O-(2,2,3,3,3-pentafluoropropyl) propanedioate (PubChem CID 89467628) has the molecular formula C16H23F5O6 and a molecular weight of 406.34 g/mol. Its IUPAC name is 3-O-[(2-ethyl-3,3-dimethylpentanoyl)oxymethyl] 1-O-(2,2,3,3,3-pentafluoropropyl) propanedioate.

Molecular Properties

Compound Name3-O-[(2-ethyl-3,3-dimethylpentanoyl)oxymethyl] 1-O-(2,2,3,3,3-pentafluoropropyl) propanedioate
PubChem CID89467628
Molecular FormulaC16H23F5O6
Molecular Weight406.34 g/mol
Exact Mass406.14
IUPAC Name3-O-[(2-ethyl-3,3-dimethylpentanoyl)oxymethyl] 1-O-(2,2,3,3,3-pentafluoropropyl) propanedioate
SMILESCCC(C(=O)OCOC(=O)CC(=O)OCC(F)(F)C(F)(F)F)C(C)(C)CC
InChIInChI=1S/C16H23F5O6/c1-5-10(14(3,4)6-2)13(24)27-9-26-12(23)7-11(22)25-8-15(17,18)16(19,20)21/h10H,5-9H2,1-4H3
InChIKeyLPROGONJACDYIQ-UHFFFAOYSA-N
XLogP3.62
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.34
LogP ≤ 53.62
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-(2,2,3,3,3-pentafluoropropyl) 3-O-[[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxymethyl] propanedioate
CID 88895102
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
methyl 2-ethyl-3,3-dimethylpentanoate
CID 13113712
2-methoxyethyl 2-ethyl-3,3-dimethylpentanoate
CID 142740056
2,2,3,3,3-pentafluoropropyl 2,2-dimethylbutanoate
CID 59693462
[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 3,3-dimethyl-2-(2-methylpropyl)pentanoate
CID 90191133
2,2,3,3,3-pentafluoropropyl 3-(diethylamino)propanoate
CID 59204036
2,2-dimethylbutyl 3,3,4,4,4-pentafluorobutanoate
CID 162194215
[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethyl] 2-ethyl-2,4,4-trimethylhexanoate
CID 89163980
2,2,3,3,3-pentafluoropropyl N-methylcarbamate
CID 141285838
1-O-heptyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) propanedioate
CID 91741686
[2-methyl-4-oxo-4-(2,2,3,3,3-pentafluoropropoxy)butan-2-yl] 2,4,4-trimethyl-2-propan-2-ylhexanoate
CID 89030592

Frequently Asked Questions

What is the IUPAC name of 3-O-[(2-ethyl-3,3-dimethylpentanoyl)oxymethyl] 1-O-(2,2,3,3,3-pentafluoropropyl) propanedioate?
The IUPAC name of 3-O-[(2-ethyl-3,3-dimethylpentanoyl)oxymethyl] 1-O-(2,2,3,3,3-pentafluoropropyl) propanedioate (CID 89467628) is 3-O-[(2-ethyl-3,3-dimethylpentanoyl)oxymethyl] 1-O-(2,2,3,3,3-pentafluoropropyl) propanedioate.
What is the SMILES notation for 3-O-[(2-ethyl-3,3-dimethylpentanoyl)oxymethyl] 1-O-(2,2,3,3,3-pentafluoropropyl) propanedioate?
The canonical SMILES for 3-O-[(2-ethyl-3,3-dimethylpentanoyl)oxymethyl] 1-O-(2,2,3,3,3-pentafluoropropyl) propanedioate is CCC(C(=O)OCOC(=O)CC(=O)OCC(F)(F)C(F)(F)F)C(C)(C)CC.
What is the InChIKey of 3-O-[(2-ethyl-3,3-dimethylpentanoyl)oxymethyl] 1-O-(2,2,3,3,3-pentafluoropropyl) propanedioate?
The InChIKey is LPROGONJACDYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F5O6/c1-5-10(14(3,4)6-2)13(24)27-9-26-12(23)7-11(22)25-8-15(17,18)16(19,20)21/h10H,5-9H2,1-4H3.
What are the key properties of 3-O-[(2-ethyl-3,3-dimethylpentanoyl)oxymethyl] 1-O-(2,2,3,3,3-pentafluoropropyl) propanedioate?
3-O-[(2-ethyl-3,3-dimethylpentanoyl)oxymethyl] 1-O-(2,2,3,3,3-pentafluoropropyl) propanedioate has a molecular weight of 406.34 g/mol, XLogP of 3.62, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[(2-ethyl-3,3-dimethylpentanoyl)oxymethyl] 1-O-(2,2,3,3,3-pentafluoropropyl) propanedioate is sourced from PubChem (CID 89467628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).