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

C17H23FO4 — CID 58758077

IUPAC[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-fluoroprop-2-enoate
SMILESC=C(F)C(=O)OCC(=O)OC1(CC)C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H23FO4/c1-3-17(22-15(19)9-21-16(20)10(2)18)13-5-11-4-12(7-13)8-14(17)6-11/h11-14H,2-9H2,1H3
InChIKeyGDVSXFUYGFUNBZ-UHFFFAOYSA-N
MW310.37 g/mol
LogP3.16
Rot. Bonds5

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

[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-fluoroprop-2-enoate (PubChem CID 58758077) has the molecular formula C17H23FO4 and a molecular weight of 310.37 g/mol. Its IUPAC name is [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-fluoroprop-2-enoate.

Molecular Properties

Compound Name[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-fluoroprop-2-enoate
PubChem CID58758077
Molecular FormulaC17H23FO4
Molecular Weight310.37 g/mol
Exact Mass310.16
IUPAC Name[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-fluoroprop-2-enoate
SMILESC=C(F)C(=O)OCC(=O)OC1(CC)C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H23FO4/c1-3-17(22-15(19)9-21-16(20)10(2)18)13-5-11-4-12(7-13)8-14(17)6-11/h11-14H,2-9H2,1H3
InChIKeyGDVSXFUYGFUNBZ-UHFFFAOYSA-N
XLogP3.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 53.16
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-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-fluoroprop-2-enoate?
The IUPAC name of [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-fluoroprop-2-enoate (CID 58758077) is [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-fluoroprop-2-enoate.
What is the SMILES notation for [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-fluoroprop-2-enoate?
The canonical SMILES for [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-fluoroprop-2-enoate is C=C(F)C(=O)OCC(=O)OC1(CC)C2CC3CC(C2)CC1C3.
What is the InChIKey of [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-fluoroprop-2-enoate?
The InChIKey is GDVSXFUYGFUNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FO4/c1-3-17(22-15(19)9-21-16(20)10(2)18)13-5-11-4-12(7-13)8-14(17)6-11/h11-14H,2-9H2,1H3.
What are the key properties of [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-fluoroprop-2-enoate?
[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-fluoroprop-2-enoate has a molecular weight of 310.37 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-fluoroprop-2-enoate is sourced from PubChem (CID 58758077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).