3-(cyclohexanecarbonyloxy)-3-cyclohexyl-2,2-difluoropropanoic acid

C16H24F2O4 — CID 164746616

IUPAC3-(cyclohexanecarbonyloxy)-3-cyclohexyl-2,2-difluoropropanoic acid
SMILESO=C(OC(C1CCCCC1)C(F)(F)C(=O)O)C1CCCCC1
InChIInChI=1S/C16H24F2O4/c17-16(18,15(20)21)13(11-7-3-1-4-8-11)22-14(19)12-9-5-2-6-10-12/h11-13H,1-10H2,(H,20,21)
InChIKeyDFSCRTSEWLOKRY-UHFFFAOYSA-N
MW318.36 g/mol
LogP3.78
Rot. Bonds5

About 3-(cyclohexanecarbonyloxy)-3-cyclohexyl-2,2-difluoropropanoic acid

3-(cyclohexanecarbonyloxy)-3-cyclohexyl-2,2-difluoropropanoic acid (PubChem CID 164746616) has the molecular formula C16H24F2O4 and a molecular weight of 318.36 g/mol. Its IUPAC name is 3-(cyclohexanecarbonyloxy)-3-cyclohexyl-2,2-difluoropropanoic acid.

Molecular Properties

Compound Name3-(cyclohexanecarbonyloxy)-3-cyclohexyl-2,2-difluoropropanoic acid
PubChem CID164746616
Molecular FormulaC16H24F2O4
Molecular Weight318.36 g/mol
Exact Mass318.16
IUPAC Name3-(cyclohexanecarbonyloxy)-3-cyclohexyl-2,2-difluoropropanoic acid
SMILESO=C(OC(C1CCCCC1)C(F)(F)C(=O)O)C1CCCCC1
InChIInChI=1S/C16H24F2O4/c17-16(18,15(20)21)13(11-7-3-1-4-8-11)22-14(19)12-9-5-2-6-10-12/h11-13H,1-10H2,(H,20,21)
InChIKeyDFSCRTSEWLOKRY-UHFFFAOYSA-N
XLogP3.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexanecarbonyloxy)-3-cyclohexyl-2,2-difluoropropanoic acid?
The IUPAC name of 3-(cyclohexanecarbonyloxy)-3-cyclohexyl-2,2-difluoropropanoic acid (CID 164746616) is 3-(cyclohexanecarbonyloxy)-3-cyclohexyl-2,2-difluoropropanoic acid.
What is the SMILES notation for 3-(cyclohexanecarbonyloxy)-3-cyclohexyl-2,2-difluoropropanoic acid?
The canonical SMILES for 3-(cyclohexanecarbonyloxy)-3-cyclohexyl-2,2-difluoropropanoic acid is O=C(OC(C1CCCCC1)C(F)(F)C(=O)O)C1CCCCC1.
What is the InChIKey of 3-(cyclohexanecarbonyloxy)-3-cyclohexyl-2,2-difluoropropanoic acid?
The InChIKey is DFSCRTSEWLOKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F2O4/c17-16(18,15(20)21)13(11-7-3-1-4-8-11)22-14(19)12-9-5-2-6-10-12/h11-13H,1-10H2,(H,20,21).
What are the key properties of 3-(cyclohexanecarbonyloxy)-3-cyclohexyl-2,2-difluoropropanoic acid?
3-(cyclohexanecarbonyloxy)-3-cyclohexyl-2,2-difluoropropanoic acid has a molecular weight of 318.36 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexanecarbonyloxy)-3-cyclohexyl-2,2-difluoropropanoic acid is sourced from PubChem (CID 164746616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).