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

C18H23F3O4 — CID 58758078

IUPAC[3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OCCC(=O)OC1(C)C2CC3CC(C2)CC1C3)C(F)(F)F
InChIInChI=1S/C18H23F3O4/c1-10(18(19,20)21)16(23)24-4-3-15(22)25-17(2)13-6-11-5-12(8-13)9-14(17)7-11/h11-14H,1,3-9H2,2H3
InChIKeySCMBBKMQMQIQDT-UHFFFAOYSA-N
MW360.37 g/mol
LogP3.80
Rot. Bonds5

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

[3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl] 2-(trifluoromethyl)prop-2-enoate (PubChem CID 58758078) has the molecular formula C18H23F3O4 and a molecular weight of 360.37 g/mol. Its IUPAC name is [3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl] 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name[3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl] 2-(trifluoromethyl)prop-2-enoate
PubChem CID58758078
Molecular FormulaC18H23F3O4
Molecular Weight360.37 g/mol
Exact Mass360.15
IUPAC Name[3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OCCC(=O)OC1(C)C2CC3CC(C2)CC1C3)C(F)(F)F
InChIInChI=1S/C18H23F3O4/c1-10(18(19,20)21)16(23)24-4-3-15(22)25-17(2)13-6-11-5-12(8-13)9-14(17)7-11/h11-14H,1,3-9H2,2H3
InChIKeySCMBBKMQMQIQDT-UHFFFAOYSA-N
XLogP3.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 53.80
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-methyl-2-adamantyl)oxy]-3-oxopropyl] 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of [3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl] 2-(trifluoromethyl)prop-2-enoate (CID 58758078) is [3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl] 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for [3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl] 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for [3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl] 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OCCC(=O)OC1(C)C2CC3CC(C2)CC1C3)C(F)(F)F.
What is the InChIKey of [3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl] 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is SCMBBKMQMQIQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3O4/c1-10(18(19,20)21)16(23)24-4-3-15(22)25-17(2)13-6-11-5-12(8-13)9-14(17)7-11/h11-14H,1,3-9H2,2H3.
What are the key properties of [3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl] 2-(trifluoromethyl)prop-2-enoate?
[3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl] 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 360.37 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl] 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 58758078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).