3,4,4,5-tetramethyl-5-(4-oxopentyl)-3-(3,3,3-trifluoro-2-oxopropyl)oxolan-2-one

C16H23F3O4 — CID 149403849

IUPAC3,4,4,5-tetramethyl-5-(4-oxopentyl)-3-(3,3,3-trifluoro-2-oxopropyl)oxolan-2-one
SMILESCC(=O)CCCC1(C)OC(=O)C(C)(CC(=O)C(F)(F)F)C1(C)C
InChIInChI=1S/C16H23F3O4/c1-10(20)7-6-8-15(5)13(2,3)14(4,12(22)23-15)9-11(21)16(17,18)19/h6-9H2,1-5H3
InChIKeyYPXFYSRBZLZGFC-UHFFFAOYSA-N
MW336.35 g/mol
LogP3.62
Rot. Bonds6

About 3,4,4,5-tetramethyl-5-(4-oxopentyl)-3-(3,3,3-trifluoro-2-oxopropyl)oxolan-2-one

3,4,4,5-tetramethyl-5-(4-oxopentyl)-3-(3,3,3-trifluoro-2-oxopropyl)oxolan-2-one (PubChem CID 149403849) has the molecular formula C16H23F3O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is 3,4,4,5-tetramethyl-5-(4-oxopentyl)-3-(3,3,3-trifluoro-2-oxopropyl)oxolan-2-one.

Molecular Properties

Compound Name3,4,4,5-tetramethyl-5-(4-oxopentyl)-3-(3,3,3-trifluoro-2-oxopropyl)oxolan-2-one
PubChem CID149403849
Molecular FormulaC16H23F3O4
Molecular Weight336.35 g/mol
Exact Mass336.15
IUPAC Name3,4,4,5-tetramethyl-5-(4-oxopentyl)-3-(3,3,3-trifluoro-2-oxopropyl)oxolan-2-one
SMILESCC(=O)CCCC1(C)OC(=O)C(C)(CC(=O)C(F)(F)F)C1(C)C
InChIInChI=1S/C16H23F3O4/c1-10(20)7-6-8-15(5)13(2,3)14(4,12(22)23-15)9-11(21)16(17,18)19/h6-9H2,1-5H3
InChIKeyYPXFYSRBZLZGFC-UHFFFAOYSA-N
XLogP3.62
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

CID 158271114
CID 158271114
1,1,1-trifluoropentane-2,4-dione;zirconium
CID 87257091
samarium;1,1,1-trifluoropentane-2,4-dione
CID 174544017
methane;1,1,1-trifluoropentane-2,4-dione
CID 160600044
2-methyl-2-(4-oxopentyl)cyclohexane-1,3-dione
CID 18348313
lithium;hydride;1,1,1-trifluoropentane-2,4-dione
CID 173192040
(3aR,6R,6aS)-3,3,6-trimethyl-6a-(3-oxobutyl)-3a,4,5,6-tetrahydrocyclopenta[c]furan-1-one
CID 23253114
5-hydroxypentan-2-one
CID 162230963
(1R,2S,3R,6S,7S)-2,3,7-trimethyl-2-(3-oxobutyl)-11-oxatricyclo[5.3.2.01,6]dodecan-12-one
CID 11254839
octan-2-one;2,2,2-trifluoroacetic acid
CID 175096527
docosane-2,21-dione
CID 537416
pentadecane-2,14-dione
CID 10966641

Frequently Asked Questions

What is the IUPAC name of 3,4,4,5-tetramethyl-5-(4-oxopentyl)-3-(3,3,3-trifluoro-2-oxopropyl)oxolan-2-one?
The IUPAC name of 3,4,4,5-tetramethyl-5-(4-oxopentyl)-3-(3,3,3-trifluoro-2-oxopropyl)oxolan-2-one (CID 149403849) is 3,4,4,5-tetramethyl-5-(4-oxopentyl)-3-(3,3,3-trifluoro-2-oxopropyl)oxolan-2-one.
What is the SMILES notation for 3,4,4,5-tetramethyl-5-(4-oxopentyl)-3-(3,3,3-trifluoro-2-oxopropyl)oxolan-2-one?
The canonical SMILES for 3,4,4,5-tetramethyl-5-(4-oxopentyl)-3-(3,3,3-trifluoro-2-oxopropyl)oxolan-2-one is CC(=O)CCCC1(C)OC(=O)C(C)(CC(=O)C(F)(F)F)C1(C)C.
What is the InChIKey of 3,4,4,5-tetramethyl-5-(4-oxopentyl)-3-(3,3,3-trifluoro-2-oxopropyl)oxolan-2-one?
The InChIKey is YPXFYSRBZLZGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3O4/c1-10(20)7-6-8-15(5)13(2,3)14(4,12(22)23-15)9-11(21)16(17,18)19/h6-9H2,1-5H3.
What are the key properties of 3,4,4,5-tetramethyl-5-(4-oxopentyl)-3-(3,3,3-trifluoro-2-oxopropyl)oxolan-2-one?
3,4,4,5-tetramethyl-5-(4-oxopentyl)-3-(3,3,3-trifluoro-2-oxopropyl)oxolan-2-one has a molecular weight of 336.35 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4,5-tetramethyl-5-(4-oxopentyl)-3-(3,3,3-trifluoro-2-oxopropyl)oxolan-2-one is sourced from PubChem (CID 149403849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).