2,2-difluoro-4-methyl-3-(tricyclo[3.3.1.03,7]nonane-3-carbonyloxy)pentanoic acid

C16H22F2O4 — CID 167267232

IUPAC2,2-difluoro-4-methyl-3-(tricyclo[3.3.1.03,7]nonane-3-carbonyloxy)pentanoic acid
SMILESCC(C)C(OC(=O)C12CC3CC(CC1C3)C2)C(F)(F)C(=O)O
InChIInChI=1S/C16H22F2O4/c1-8(2)12(16(17,18)13(19)20)22-14(21)15-6-9-3-10(7-15)5-11(15)4-9/h8-12H,3-7H2,1-2H3,(H,19,20)
InChIKeyGANJTUBMGPHNLV-UHFFFAOYSA-N
MW316.34 g/mol
LogP3.10
Rot. Bonds5

About 2,2-difluoro-4-methyl-3-(tricyclo[3.3.1.03,7]nonane-3-carbonyloxy)pentanoic acid

2,2-difluoro-4-methyl-3-(tricyclo[3.3.1.03,7]nonane-3-carbonyloxy)pentanoic acid (PubChem CID 167267232) has the molecular formula C16H22F2O4 and a molecular weight of 316.34 g/mol. Its IUPAC name is 2,2-difluoro-4-methyl-3-(tricyclo[3.3.1.03,7]nonane-3-carbonyloxy)pentanoic acid.

Molecular Properties

Compound Name2,2-difluoro-4-methyl-3-(tricyclo[3.3.1.03,7]nonane-3-carbonyloxy)pentanoic acid
PubChem CID167267232
Molecular FormulaC16H22F2O4
Molecular Weight316.34 g/mol
Exact Mass316.15
IUPAC Name2,2-difluoro-4-methyl-3-(tricyclo[3.3.1.03,7]nonane-3-carbonyloxy)pentanoic acid
SMILESCC(C)C(OC(=O)C12CC3CC(CC1C3)C2)C(F)(F)C(=O)O
InChIInChI=1S/C16H22F2O4/c1-8(2)12(16(17,18)13(19)20)22-14(21)15-6-9-3-10(7-15)5-11(15)4-9/h8-12H,3-7H2,1-2H3,(H,19,20)
InChIKeyGANJTUBMGPHNLV-UHFFFAOYSA-N
XLogP3.10
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-acetyloxy-2,2-difluoro-4-methylpentanoic acid
CID 164747279
2,2-difluoro-4-methyl-3-(tricyclo[5.3.1.04,9]undecane-1-carbonyloxy)pentanoic acid
CID 134285372
2,2-difluoro-3-(3-hydroxyadamantane-1-carbonyl)oxy-4-methylpentanoate
CID 140669922
2,2-difluoro-4-methyl-3-methylsulfanylcarbonyloxypentanoic acid
CID 168744782
3-(3-acetyloxyadamantane-1-carbonyl)oxy-2,2-difluoro-4-methylpentanoate
CID 164747312
2,2-difluoro-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]pentanoic acid
CID 164747151
2,2-difluoro-4-methyl-3-(2,2,3,3-tetrafluorobutanoyloxy)pentanoic acid
CID 164954990
(2,2-difluoro-2-sulfamoylethyl) tricyclo[3.3.1.03,7]nonane-3-carboxylate
CID 129302188
3-(adamantane-1-carbonyloxy)-2,2-difluoro-3,4-dimethylpentanoic acid
CID 164746524
3-acetyloxy-2,2-difluoro-4-methylpentanoate
CID 164747278
2,2-difluoro-4-methyl-3-[4-[(2-methyl-2-adamantyl)oxy]benzoyl]oxypentanoate
CID 156684624
2,2-difluoro-5-methyl-3-[(3R)-4-oxoadamantane-1-carbonyl]oxyhexanoic acid
CID 163510133

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-4-methyl-3-(tricyclo[3.3.1.03,7]nonane-3-carbonyloxy)pentanoic acid?
The IUPAC name of 2,2-difluoro-4-methyl-3-(tricyclo[3.3.1.03,7]nonane-3-carbonyloxy)pentanoic acid (CID 167267232) is 2,2-difluoro-4-methyl-3-(tricyclo[3.3.1.03,7]nonane-3-carbonyloxy)pentanoic acid.
What is the SMILES notation for 2,2-difluoro-4-methyl-3-(tricyclo[3.3.1.03,7]nonane-3-carbonyloxy)pentanoic acid?
The canonical SMILES for 2,2-difluoro-4-methyl-3-(tricyclo[3.3.1.03,7]nonane-3-carbonyloxy)pentanoic acid is CC(C)C(OC(=O)C12CC3CC(CC1C3)C2)C(F)(F)C(=O)O.
What is the InChIKey of 2,2-difluoro-4-methyl-3-(tricyclo[3.3.1.03,7]nonane-3-carbonyloxy)pentanoic acid?
The InChIKey is GANJTUBMGPHNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2O4/c1-8(2)12(16(17,18)13(19)20)22-14(21)15-6-9-3-10(7-15)5-11(15)4-9/h8-12H,3-7H2,1-2H3,(H,19,20).
What are the key properties of 2,2-difluoro-4-methyl-3-(tricyclo[3.3.1.03,7]nonane-3-carbonyloxy)pentanoic acid?
2,2-difluoro-4-methyl-3-(tricyclo[3.3.1.03,7]nonane-3-carbonyloxy)pentanoic acid has a molecular weight of 316.34 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-4-methyl-3-(tricyclo[3.3.1.03,7]nonane-3-carbonyloxy)pentanoic acid is sourced from PubChem (CID 167267232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).