5-(2,4-dimethylpentan-3-yloxy)-2,2,4,4-tetrafluoro-5-oxopentanoic acid

C12H18F4O4 — CID 87414409

IUPAC5-(2,4-dimethylpentan-3-yloxy)-2,2,4,4-tetrafluoro-5-oxopentanoic acid
SMILESCC(C)C(OC(=O)C(F)(F)CC(F)(F)C(=O)O)C(C)C
InChIInChI=1S/C12H18F4O4/c1-6(2)8(7(3)4)20-10(19)12(15,16)5-11(13,14)9(17)18/h6-8H,5H2,1-4H3,(H,17,18)
InChIKeyWZUOVORZFKGLOI-UHFFFAOYSA-N
MW302.26 g/mol
LogP2.96
Rot. Bonds7

About 5-(2,4-dimethylpentan-3-yloxy)-2,2,4,4-tetrafluoro-5-oxopentanoic acid

5-(2,4-dimethylpentan-3-yloxy)-2,2,4,4-tetrafluoro-5-oxopentanoic acid (PubChem CID 87414409) has the molecular formula C12H18F4O4 and a molecular weight of 302.26 g/mol. Its IUPAC name is 5-(2,4-dimethylpentan-3-yloxy)-2,2,4,4-tetrafluoro-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(2,4-dimethylpentan-3-yloxy)-2,2,4,4-tetrafluoro-5-oxopentanoic acid
PubChem CID87414409
Molecular FormulaC12H18F4O4
Molecular Weight302.26 g/mol
Exact Mass302.11
IUPAC Name5-(2,4-dimethylpentan-3-yloxy)-2,2,4,4-tetrafluoro-5-oxopentanoic acid
SMILESCC(C)C(OC(=O)C(F)(F)CC(F)(F)C(=O)O)C(C)C
InChIInChI=1S/C12H18F4O4/c1-6(2)8(7(3)4)20-10(19)12(15,16)5-11(13,14)9(17)18/h6-8H,5H2,1-4H3,(H,17,18)
InChIKeyWZUOVORZFKGLOI-UHFFFAOYSA-N
XLogP2.96
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.26
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-(2,4-dimethylpentan-3-yloxy)-2,2,4,4-tetrafluoro-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Diethyl 2,2-difluoro-4-methylpentanedioate
CID 142601676
Glutaric acid, 2,2,3,3-tetrafluoropropyl 3-methyl-5-methoxypentyl ester
CID 91692289
Glutaric acid, 1,1,1-trifluoroprop-2-yl 3-methyl-5-methoxypentyl ester
CID 91692301
Glutaric acid, 1,1,1-trifluoroprop-2-yl 2,4,4-trimethylpentyl ester
CID 91693653
Glutaric acid, 1,1,1-trifluoroprop-2-yl 3-methylbutyl ester
CID 91695589
Glutaric acid, 3-methylbut-2-yl 2-fluoroethyl ester
CID 91723682
Glutaric acid, 2-methylpent-3-yl 2-fluoroethyl ester
CID 91723685
Glutaric acid, 2,2,2-triluoroethyl 2-methylhex-3-yl ester
CID 91732434
Glutaric acid, 1,1,1-trifluoroprop-2-yl 2-ethylbutyl ester
CID 91734293
Glutaric acid, 1,1,1-trifluoroprop-2-yl 2-methylpentyl ester
CID 91734316
Glutaric acid, 1,1,1-trifluoroprop-2-yl 2-methylbutyl ester
CID 91734320
Glutaric acid, 1,1,1-trifluoroprop-2-yl 3-methylbut-2-yl ester
CID 91734321

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dimethylpentan-3-yloxy)-2,2,4,4-tetrafluoro-5-oxopentanoic acid?
The IUPAC name of 5-(2,4-dimethylpentan-3-yloxy)-2,2,4,4-tetrafluoro-5-oxopentanoic acid (CID 87414409) is 5-(2,4-dimethylpentan-3-yloxy)-2,2,4,4-tetrafluoro-5-oxopentanoic acid.
What is the SMILES notation for 5-(2,4-dimethylpentan-3-yloxy)-2,2,4,4-tetrafluoro-5-oxopentanoic acid?
The canonical SMILES for 5-(2,4-dimethylpentan-3-yloxy)-2,2,4,4-tetrafluoro-5-oxopentanoic acid is CC(C)C(OC(=O)C(F)(F)CC(F)(F)C(=O)O)C(C)C.
What is the InChIKey of 5-(2,4-dimethylpentan-3-yloxy)-2,2,4,4-tetrafluoro-5-oxopentanoic acid?
The InChIKey is WZUOVORZFKGLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F4O4/c1-6(2)8(7(3)4)20-10(19)12(15,16)5-11(13,14)9(17)18/h6-8H,5H2,1-4H3,(H,17,18).
What are the key properties of 5-(2,4-dimethylpentan-3-yloxy)-2,2,4,4-tetrafluoro-5-oxopentanoic acid?
5-(2,4-dimethylpentan-3-yloxy)-2,2,4,4-tetrafluoro-5-oxopentanoic acid has a molecular weight of 302.26 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dimethylpentan-3-yloxy)-2,2,4,4-tetrafluoro-5-oxopentanoic acid is sourced from PubChem (CID 87414409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).