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

C19H23F3O6 — CID 58105948

IUPAC[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OCC(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3)C(F)(F)F
InChIInChI=1S/C19H23F3O6/c1-10(19(20,21)22)17(25)27-8-15(23)26-9-16(24)28-18(2)13-4-11-3-12(6-13)7-14(18)5-11/h11-14H,1,3-9H2,2H3
InChIKeyRCQVPXVKKUHCIY-UHFFFAOYSA-N
MW404.38 g/mol
LogP2.95
Rot. Bonds6

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

[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate (PubChem CID 58105948) has the molecular formula C19H23F3O6 and a molecular weight of 404.38 g/mol. Its IUPAC name is [2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate
PubChem CID58105948
Molecular FormulaC19H23F3O6
Molecular Weight404.38 g/mol
Exact Mass404.14
IUPAC Name[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OCC(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3)C(F)(F)F
InChIInChI=1S/C19H23F3O6/c1-10(19(20,21)22)17(25)27-8-15(23)26-9-16(24)28-18(2)13-4-11-3-12(6-13)7-14(18)5-11/h11-14H,1,3-9H2,2H3
InChIKeyRCQVPXVKKUHCIY-UHFFFAOYSA-N
XLogP2.95
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.38
LogP ≤ 52.95
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-(trifluoromethyl)prop-2-enoate?
The IUPAC name of [2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate (CID 58105948) is [2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for [2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for [2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OCC(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3)C(F)(F)F.
What is the InChIKey of [2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is RCQVPXVKKUHCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3O6/c1-10(19(20,21)22)17(25)27-8-15(23)26-9-16(24)28-18(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-(trifluoromethyl)prop-2-enoate?
[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 404.38 g/mol, XLogP of 2.95, 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-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 58105948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).