3-(cyclohexanecarbonyloxy)-2,2-difluoro-4-methylpentanoate

C13H19F2O4- — CID 140669903

IUPAC3-(cyclohexanecarbonyloxy)-2,2-difluoro-4-methylpentanoate
SMILESCC(C)C(OC(=O)C1CCCCC1)C(F)(F)C(=O)[O-]
InChIInChI=1S/C13H20F2O4/c1-8(2)10(13(14,15)12(17)18)19-11(16)9-6-4-3-5-7-9/h8-10H,3-7H2,1-2H3,(H,17,18)/p-1
InChIKeyXJTJDLVVLKWGGW-UHFFFAOYSA-M
MW277.29 g/mol
LogP1.52
Rot. Bonds5

About 3-(cyclohexanecarbonyloxy)-2,2-difluoro-4-methylpentanoate

3-(cyclohexanecarbonyloxy)-2,2-difluoro-4-methylpentanoate (PubChem CID 140669903) has the molecular formula C13H19F2O4- and a molecular weight of 277.29 g/mol. Its IUPAC name is 3-(cyclohexanecarbonyloxy)-2,2-difluoro-4-methylpentanoate.

Molecular Properties

Compound Name3-(cyclohexanecarbonyloxy)-2,2-difluoro-4-methylpentanoate
PubChem CID140669903
Molecular FormulaC13H19F2O4-
Molecular Weight277.29 g/mol
Exact Mass277.13
IUPAC Name3-(cyclohexanecarbonyloxy)-2,2-difluoro-4-methylpentanoate
SMILESCC(C)C(OC(=O)C1CCCCC1)C(F)(F)C(=O)[O-]
InChIInChI=1S/C13H20F2O4/c1-8(2)10(13(14,15)12(17)18)19-11(16)9-6-4-3-5-7-9/h8-10H,3-7H2,1-2H3,(H,17,18)/p-1
InChIKeyXJTJDLVVLKWGGW-UHFFFAOYSA-M
XLogP1.52
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexanecarbonyloxy)-2,2-difluoro-4-methylpentanoate?
The IUPAC name of 3-(cyclohexanecarbonyloxy)-2,2-difluoro-4-methylpentanoate (CID 140669903) is 3-(cyclohexanecarbonyloxy)-2,2-difluoro-4-methylpentanoate.
What is the SMILES notation for 3-(cyclohexanecarbonyloxy)-2,2-difluoro-4-methylpentanoate?
The canonical SMILES for 3-(cyclohexanecarbonyloxy)-2,2-difluoro-4-methylpentanoate is CC(C)C(OC(=O)C1CCCCC1)C(F)(F)C(=O)[O-].
What is the InChIKey of 3-(cyclohexanecarbonyloxy)-2,2-difluoro-4-methylpentanoate?
The InChIKey is XJTJDLVVLKWGGW-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H20F2O4/c1-8(2)10(13(14,15)12(17)18)19-11(16)9-6-4-3-5-7-9/h8-10H,3-7H2,1-2H3,(H,17,18)/p-1.
What are the key properties of 3-(cyclohexanecarbonyloxy)-2,2-difluoro-4-methylpentanoate?
3-(cyclohexanecarbonyloxy)-2,2-difluoro-4-methylpentanoate has a molecular weight of 277.29 g/mol, XLogP of 1.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexanecarbonyloxy)-2,2-difluoro-4-methylpentanoate is sourced from PubChem (CID 140669903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).