[2-[(2-butyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoroacetate

C18H26F2O4 — CID 58225931

IUPAC[2-[(2-butyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoroacetate
SMILESCCCCC1(OC(=O)COC(=O)C(F)F)C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H26F2O4/c1-2-3-4-18(24-15(21)10-23-17(22)16(19)20)13-6-11-5-12(8-13)9-14(18)7-11/h11-14,16H,2-10H2,1H3
InChIKeyCOSOOHXIUWARRS-UHFFFAOYSA-N
MW344.40 g/mol
LogP3.72
Rot. Bonds7

About [2-[(2-butyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoroacetate

[2-[(2-butyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoroacetate (PubChem CID 58225931) has the molecular formula C18H26F2O4 and a molecular weight of 344.40 g/mol. Its IUPAC name is [2-[(2-butyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoroacetate.

Molecular Properties

Compound Name[2-[(2-butyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoroacetate
PubChem CID58225931
Molecular FormulaC18H26F2O4
Molecular Weight344.40 g/mol
Exact Mass344.18
IUPAC Name[2-[(2-butyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoroacetate
SMILESCCCCC1(OC(=O)COC(=O)C(F)F)C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H26F2O4/c1-2-3-4-18(24-15(21)10-23-17(22)16(19)20)13-6-11-5-12(8-13)9-14(18)7-11/h11-14,16H,2-10H2,1H3
InChIKeyCOSOOHXIUWARRS-UHFFFAOYSA-N
XLogP3.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-butyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoroacetate?
The IUPAC name of [2-[(2-butyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoroacetate (CID 58225931) is [2-[(2-butyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoroacetate.
What is the SMILES notation for [2-[(2-butyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoroacetate?
The canonical SMILES for [2-[(2-butyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoroacetate is CCCCC1(OC(=O)COC(=O)C(F)F)C2CC3CC(C2)CC1C3.
What is the InChIKey of [2-[(2-butyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoroacetate?
The InChIKey is COSOOHXIUWARRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F2O4/c1-2-3-4-18(24-15(21)10-23-17(22)16(19)20)13-6-11-5-12(8-13)9-14(18)7-11/h11-14,16H,2-10H2,1H3.
What are the key properties of [2-[(2-butyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoroacetate?
[2-[(2-butyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoroacetate has a molecular weight of 344.40 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-butyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoroacetate is sourced from PubChem (CID 58225931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).