2,2-difluoro-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]pentanoic acid

C11H18F2O5 — CID 164747151

IUPAC2,2-difluoro-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]pentanoic acid
SMILESCC(C)C(OC(=O)OC(C)(C)C)C(F)(F)C(=O)O
InChIInChI=1S/C11H18F2O5/c1-6(2)7(11(12,13)8(14)15)17-9(16)18-10(3,4)5/h6-7H,1-5H3,(H,14,15)
InChIKeyDPBKQMYPLIGLEL-UHFFFAOYSA-N
MW268.26 g/mol
LogP2.68
Rot. Bonds4

About 2,2-difluoro-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]pentanoic acid

2,2-difluoro-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]pentanoic acid (PubChem CID 164747151) has the molecular formula C11H18F2O5 and a molecular weight of 268.26 g/mol. Its IUPAC name is 2,2-difluoro-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]pentanoic acid.

Molecular Properties

Compound Name2,2-difluoro-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]pentanoic acid
PubChem CID164747151
Molecular FormulaC11H18F2O5
Molecular Weight268.26 g/mol
Exact Mass268.11
IUPAC Name2,2-difluoro-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]pentanoic acid
SMILESCC(C)C(OC(=O)OC(C)(C)C)C(F)(F)C(=O)O
InChIInChI=1S/C11H18F2O5/c1-6(2)7(11(12,13)8(14)15)17-9(16)18-10(3,4)5/h6-7H,1-5H3,(H,14,15)
InChIKeyDPBKQMYPLIGLEL-UHFFFAOYSA-N
XLogP2.68
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-acetyloxy-2,2-difluoro-4-methylpentanoic acid
CID 164747279
2,2-difluoro-4-methyl-3-(2,2,3,3-tetrafluorobutanoyloxy)pentanoic acid
CID 164954990
2,2-difluoro-4-methyl-3-methylsulfanylcarbonyloxypentanoic acid
CID 168744782
3-acetyloxy-2,2-difluoro-4-methylpentanoate
CID 164747278
2,2-difluoro-4-methyl-3-(2,3,6-triiodobenzoyl)oxypentanoic acid
CID 155617893
2,2-difluoro-4-methyl-3-(tricyclo[3.3.1.03,7]nonane-3-carbonyloxy)pentanoic acid
CID 167267232
2,2-difluoro-4-methyl-3-(4-nitrobenzoyl)oxypentanoic acid
CID 171599764
3-(2,2-dimethylpropanoyloxy)-2,2-difluorobutanoic acid
CID 164747254
tert-butyl 3-methylpentan-2-yl carbonate
CID 129191727
3-(2,4-diiodobenzoyl)oxy-2,2-difluoro-4-methylpentanoic acid
CID 155617916
2,2-difluoro-3-hydroxy-4-methylpentanoic acid
CID 62398254
2,2-difluoro-3-(4-iodo-3-methylbenzoyl)oxy-4-methylpentanoic acid
CID 156523141

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]pentanoic acid?
The IUPAC name of 2,2-difluoro-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]pentanoic acid (CID 164747151) is 2,2-difluoro-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]pentanoic acid.
What is the SMILES notation for 2,2-difluoro-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]pentanoic acid?
The canonical SMILES for 2,2-difluoro-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]pentanoic acid is CC(C)C(OC(=O)OC(C)(C)C)C(F)(F)C(=O)O.
What is the InChIKey of 2,2-difluoro-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]pentanoic acid?
The InChIKey is DPBKQMYPLIGLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2O5/c1-6(2)7(11(12,13)8(14)15)17-9(16)18-10(3,4)5/h6-7H,1-5H3,(H,14,15).
What are the key properties of 2,2-difluoro-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]pentanoic acid?
2,2-difluoro-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]pentanoic acid has a molecular weight of 268.26 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]pentanoic acid is sourced from PubChem (CID 164747151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).