[2-[(2-butyl-2-adamantyl)oxy]-2-oxoethyl] 2-fluoro-2-methylpropanoate

C20H31FO4 — CID 58364176

IUPAC[2-[(2-butyl-2-adamantyl)oxy]-2-oxoethyl] 2-fluoro-2-methylpropanoate
SMILESCCCCC1(OC(=O)COC(=O)C(C)(C)F)C2CC3CC(C2)CC1C3
InChIInChI=1S/C20H31FO4/c1-4-5-6-20(25-17(22)12-24-18(23)19(2,3)21)15-8-13-7-14(10-15)11-16(20)9-13/h13-16H,4-12H2,1-3H3
InChIKeyZDOLWVYGDCXOEU-UHFFFAOYSA-N
MW354.46 g/mol
LogP4.21
Rot. Bonds7

About [2-[(2-butyl-2-adamantyl)oxy]-2-oxoethyl] 2-fluoro-2-methylpropanoate

[2-[(2-butyl-2-adamantyl)oxy]-2-oxoethyl] 2-fluoro-2-methylpropanoate (PubChem CID 58364176) has the molecular formula C20H31FO4 and a molecular weight of 354.46 g/mol. Its IUPAC name is [2-[(2-butyl-2-adamantyl)oxy]-2-oxoethyl] 2-fluoro-2-methylpropanoate.

Molecular Properties

Compound Name[2-[(2-butyl-2-adamantyl)oxy]-2-oxoethyl] 2-fluoro-2-methylpropanoate
PubChem CID58364176
Molecular FormulaC20H31FO4
Molecular Weight354.46 g/mol
Exact Mass354.22
IUPAC Name[2-[(2-butyl-2-adamantyl)oxy]-2-oxoethyl] 2-fluoro-2-methylpropanoate
SMILESCCCCC1(OC(=O)COC(=O)C(C)(C)F)C2CC3CC(C2)CC1C3
InChIInChI=1S/C20H31FO4/c1-4-5-6-20(25-17(22)12-24-18(23)19(2,3)21)15-8-13-7-14(10-15)11-16(20)9-13/h13-16H,4-12H2,1-3H3
InChIKeyZDOLWVYGDCXOEU-UHFFFAOYSA-N
XLogP4.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 54.21
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-fluoro-2-methylpropanoate?
The IUPAC name of [2-[(2-butyl-2-adamantyl)oxy]-2-oxoethyl] 2-fluoro-2-methylpropanoate (CID 58364176) is [2-[(2-butyl-2-adamantyl)oxy]-2-oxoethyl] 2-fluoro-2-methylpropanoate.
What is the SMILES notation for [2-[(2-butyl-2-adamantyl)oxy]-2-oxoethyl] 2-fluoro-2-methylpropanoate?
The canonical SMILES for [2-[(2-butyl-2-adamantyl)oxy]-2-oxoethyl] 2-fluoro-2-methylpropanoate is CCCCC1(OC(=O)COC(=O)C(C)(C)F)C2CC3CC(C2)CC1C3.
What is the InChIKey of [2-[(2-butyl-2-adamantyl)oxy]-2-oxoethyl] 2-fluoro-2-methylpropanoate?
The InChIKey is ZDOLWVYGDCXOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31FO4/c1-4-5-6-20(25-17(22)12-24-18(23)19(2,3)21)15-8-13-7-14(10-15)11-16(20)9-13/h13-16H,4-12H2,1-3H3.
What are the key properties of [2-[(2-butyl-2-adamantyl)oxy]-2-oxoethyl] 2-fluoro-2-methylpropanoate?
[2-[(2-butyl-2-adamantyl)oxy]-2-oxoethyl] 2-fluoro-2-methylpropanoate has a molecular weight of 354.46 g/mol, XLogP of 4.21, 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-fluoro-2-methylpropanoate is sourced from PubChem (CID 58364176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).