[3-[(2-ethyl-2-adamantyl)oxy]-3-oxopropyl] 2-(trifluoromethyl)prop-2-enoate

C19H25F3O4 — CID 58758074

IUPAC[3-[(2-ethyl-2-adamantyl)oxy]-3-oxopropyl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OCCC(=O)OC1(CC)C2CC3CC(C2)CC1C3)C(F)(F)F
InChIInChI=1S/C19H25F3O4/c1-3-18(14-7-12-6-13(9-14)10-15(18)8-12)26-16(23)4-5-25-17(24)11(2)19(20,21)22/h12-15H,2-10H2,1H3
InChIKeyVFLZLGKANOVYBU-UHFFFAOYSA-N
MW374.40 g/mol
LogP4.19
Rot. Bonds6

About [3-[(2-ethyl-2-adamantyl)oxy]-3-oxopropyl] 2-(trifluoromethyl)prop-2-enoate

[3-[(2-ethyl-2-adamantyl)oxy]-3-oxopropyl] 2-(trifluoromethyl)prop-2-enoate (PubChem CID 58758074) has the molecular formula C19H25F3O4 and a molecular weight of 374.40 g/mol. Its IUPAC name is [3-[(2-ethyl-2-adamantyl)oxy]-3-oxopropyl] 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name[3-[(2-ethyl-2-adamantyl)oxy]-3-oxopropyl] 2-(trifluoromethyl)prop-2-enoate
PubChem CID58758074
Molecular FormulaC19H25F3O4
Molecular Weight374.40 g/mol
Exact Mass374.17
IUPAC Name[3-[(2-ethyl-2-adamantyl)oxy]-3-oxopropyl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OCCC(=O)OC1(CC)C2CC3CC(C2)CC1C3)C(F)(F)F
InChIInChI=1S/C19H25F3O4/c1-3-18(14-7-12-6-13(9-14)10-15(18)8-12)26-16(23)4-5-25-17(24)11(2)19(20,21)22/h12-15H,2-10H2,1H3
InChIKeyVFLZLGKANOVYBU-UHFFFAOYSA-N
XLogP4.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 54.19
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 [3-[(2-ethyl-2-adamantyl)oxy]-3-oxopropyl] 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of [3-[(2-ethyl-2-adamantyl)oxy]-3-oxopropyl] 2-(trifluoromethyl)prop-2-enoate (CID 58758074) is [3-[(2-ethyl-2-adamantyl)oxy]-3-oxopropyl] 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for [3-[(2-ethyl-2-adamantyl)oxy]-3-oxopropyl] 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for [3-[(2-ethyl-2-adamantyl)oxy]-3-oxopropyl] 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OCCC(=O)OC1(CC)C2CC3CC(C2)CC1C3)C(F)(F)F.
What is the InChIKey of [3-[(2-ethyl-2-adamantyl)oxy]-3-oxopropyl] 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is VFLZLGKANOVYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3O4/c1-3-18(14-7-12-6-13(9-14)10-15(18)8-12)26-16(23)4-5-25-17(24)11(2)19(20,21)22/h12-15H,2-10H2,1H3.
What are the key properties of [3-[(2-ethyl-2-adamantyl)oxy]-3-oxopropyl] 2-(trifluoromethyl)prop-2-enoate?
[3-[(2-ethyl-2-adamantyl)oxy]-3-oxopropyl] 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 374.40 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-ethyl-2-adamantyl)oxy]-3-oxopropyl] 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 58758074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).