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

C18H23FO6 — CID 58105918

IUPAC[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2-fluoroprop-2-enoate
SMILESC=C(F)C(=O)OCC(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H23FO6/c1-10(19)17(22)24-8-15(20)23-9-16(21)25-18(2)13-4-11-3-12(6-13)7-14(18)5-11/h11-14H,1,3-9H2,2H3
InChIKeyPBCDFGYIWUEAEI-UHFFFAOYSA-N
MW354.37 g/mol
LogP2.31
Rot. Bonds6

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

[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2-fluoroprop-2-enoate (PubChem CID 58105918) has the molecular formula C18H23FO6 and a molecular weight of 354.37 g/mol. Its IUPAC name is [2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2-fluoroprop-2-enoate.

Molecular Properties

Compound Name[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2-fluoroprop-2-enoate
PubChem CID58105918
Molecular FormulaC18H23FO6
Molecular Weight354.37 g/mol
Exact Mass354.15
IUPAC Name[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2-fluoroprop-2-enoate
SMILESC=C(F)C(=O)OCC(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H23FO6/c1-10(19)17(22)24-8-15(20)23-9-16(21)25-18(2)13-4-11-3-12(6-13)7-14(18)5-11/h11-14H,1,3-9H2,2H3
InChIKeyPBCDFGYIWUEAEI-UHFFFAOYSA-N
XLogP2.31
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2-fluoroprop-2-enoate?
The IUPAC name of [2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2-fluoroprop-2-enoate (CID 58105918) is [2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2-fluoroprop-2-enoate.
What is the SMILES notation for [2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2-fluoroprop-2-enoate?
The canonical SMILES for [2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2-fluoroprop-2-enoate is C=C(F)C(=O)OCC(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.
What is the InChIKey of [2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2-fluoroprop-2-enoate?
The InChIKey is PBCDFGYIWUEAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FO6/c1-10(19)17(22)24-8-15(20)23-9-16(21)25-18(2)13-4-11-3-12(6-13)7-14(18)5-11/h11-14H,1,3-9H2,2H3.
What are the key properties of [2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2-fluoroprop-2-enoate?
[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2-fluoroprop-2-enoate has a molecular weight of 354.37 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2-fluoroprop-2-enoate is sourced from PubChem (CID 58105918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).