[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-fluoroprop-2-enoate

C16H21FO4 — CID 58758076

IUPAC[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-fluoroprop-2-enoate
SMILESC=C(F)C(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C16H21FO4/c1-9(17)15(19)20-8-14(18)21-16(2)12-4-10-3-11(6-12)7-13(16)5-10/h10-13H,1,3-8H2,2H3
InChIKeyQMHGLJSFJGKRJQ-UHFFFAOYSA-N
MW296.34 g/mol
LogP2.77
Rot. Bonds4

About [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-fluoroprop-2-enoate

[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-fluoroprop-2-enoate (PubChem CID 58758076) has the molecular formula C16H21FO4 and a molecular weight of 296.34 g/mol. Its IUPAC name is [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-fluoroprop-2-enoate.

Molecular Properties

Compound Name[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-fluoroprop-2-enoate
PubChem CID58758076
Molecular FormulaC16H21FO4
Molecular Weight296.34 g/mol
Exact Mass296.14
IUPAC Name[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-fluoroprop-2-enoate
SMILESC=C(F)C(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C16H21FO4/c1-9(17)15(19)20-8-14(18)21-16(2)12-4-10-3-11(6-12)7-13(16)5-10/h10-13H,1,3-8H2,2H3
InChIKeyQMHGLJSFJGKRJQ-UHFFFAOYSA-N
XLogP2.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-fluoroprop-2-enoate?
The IUPAC name of [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-fluoroprop-2-enoate (CID 58758076) is [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-fluoroprop-2-enoate.
What is the SMILES notation for [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-fluoroprop-2-enoate?
The canonical SMILES for [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-fluoroprop-2-enoate is C=C(F)C(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.
What is the InChIKey of [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-fluoroprop-2-enoate?
The InChIKey is QMHGLJSFJGKRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FO4/c1-9(17)15(19)20-8-14(18)21-16(2)12-4-10-3-11(6-12)7-13(16)5-10/h10-13H,1,3-8H2,2H3.
What are the key properties of [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-fluoroprop-2-enoate?
[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-fluoroprop-2-enoate has a molecular weight of 296.34 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-fluoroprop-2-enoate is sourced from PubChem (CID 58758076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).