[3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl] 2,2-difluoropropanoate

C17H24F2O4 — CID 58143108

IUPAC[3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl] 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OCCC(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H24F2O4/c1-16(12-6-10-5-11(8-12)9-13(16)7-10)23-14(20)3-4-22-15(21)17(2,18)19/h10-13H,3-9H2,1-2H3
InChIKeyMDTIWBPJNNHNGX-UHFFFAOYSA-N
MW330.37 g/mol
LogP3.33
Rot. Bonds5

About [3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl] 2,2-difluoropropanoate

[3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl] 2,2-difluoropropanoate (PubChem CID 58143108) has the molecular formula C17H24F2O4 and a molecular weight of 330.37 g/mol. Its IUPAC name is [3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl] 2,2-difluoropropanoate.

Molecular Properties

Compound Name[3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl] 2,2-difluoropropanoate
PubChem CID58143108
Molecular FormulaC17H24F2O4
Molecular Weight330.37 g/mol
Exact Mass330.16
IUPAC Name[3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl] 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OCCC(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H24F2O4/c1-16(12-6-10-5-11(8-12)9-13(16)7-10)23-14(20)3-4-22-15(21)17(2,18)19/h10-13H,3-9H2,1-2H3
InChIKeyMDTIWBPJNNHNGX-UHFFFAOYSA-N
XLogP3.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl] 2,2-difluoropropanoate?
The IUPAC name of [3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl] 2,2-difluoropropanoate (CID 58143108) is [3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl] 2,2-difluoropropanoate.
What is the SMILES notation for [3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl] 2,2-difluoropropanoate?
The canonical SMILES for [3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl] 2,2-difluoropropanoate is CC(F)(F)C(=O)OCCC(=O)OC1(C)C2CC3CC(C2)CC1C3.
What is the InChIKey of [3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl] 2,2-difluoropropanoate?
The InChIKey is MDTIWBPJNNHNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F2O4/c1-16(12-6-10-5-11(8-12)9-13(16)7-10)23-14(20)3-4-22-15(21)17(2,18)19/h10-13H,3-9H2,1-2H3.
What are the key properties of [3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl] 2,2-difluoropropanoate?
[3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl] 2,2-difluoropropanoate has a molecular weight of 330.37 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl] 2,2-difluoropropanoate is sourced from PubChem (CID 58143108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).