[2-(4-methoxybutyl)-2-adamantyl] 2-(trifluoromethyl)prop-2-enoate

C19H27F3O3 — CID 58662879

IUPAC[2-(4-methoxybutyl)-2-adamantyl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC1(CCCCOC)C2CC3CC(C2)CC1C3)C(F)(F)F
InChIInChI=1S/C19H27F3O3/c1-12(19(20,21)22)17(23)25-18(5-3-4-6-24-2)15-8-13-7-14(10-15)11-16(18)9-13/h13-16H,1,3-11H2,2H3
InChIKeySUAYPEGNRPEUJP-UHFFFAOYSA-N
MW360.42 g/mol
LogP4.66
Rot. Bonds7

About [2-(4-methoxybutyl)-2-adamantyl] 2-(trifluoromethyl)prop-2-enoate

[2-(4-methoxybutyl)-2-adamantyl] 2-(trifluoromethyl)prop-2-enoate (PubChem CID 58662879) has the molecular formula C19H27F3O3 and a molecular weight of 360.42 g/mol. Its IUPAC name is [2-(4-methoxybutyl)-2-adamantyl] 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-methoxybutyl)-2-adamantyl] 2-(trifluoromethyl)prop-2-enoate
PubChem CID58662879
Molecular FormulaC19H27F3O3
Molecular Weight360.42 g/mol
Exact Mass360.19
IUPAC Name[2-(4-methoxybutyl)-2-adamantyl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC1(CCCCOC)C2CC3CC(C2)CC1C3)C(F)(F)F
InChIInChI=1S/C19H27F3O3/c1-12(19(20,21)22)17(23)25-18(5-3-4-6-24-2)15-8-13-7-14(10-15)11-16(18)9-13/h13-16H,1,3-11H2,2H3
InChIKeySUAYPEGNRPEUJP-UHFFFAOYSA-N
XLogP4.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-(4-methoxybutyl)-2-adamantyl] 2-(trifluoromethyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxybutyl)-2-adamantyl] 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of [2-(4-methoxybutyl)-2-adamantyl] 2-(trifluoromethyl)prop-2-enoate (CID 58662879) is [2-(4-methoxybutyl)-2-adamantyl] 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for [2-(4-methoxybutyl)-2-adamantyl] 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for [2-(4-methoxybutyl)-2-adamantyl] 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OC1(CCCCOC)C2CC3CC(C2)CC1C3)C(F)(F)F.
What is the InChIKey of [2-(4-methoxybutyl)-2-adamantyl] 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is SUAYPEGNRPEUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3O3/c1-12(19(20,21)22)17(23)25-18(5-3-4-6-24-2)15-8-13-7-14(10-15)11-16(18)9-13/h13-16H,1,3-11H2,2H3.
What are the key properties of [2-(4-methoxybutyl)-2-adamantyl] 2-(trifluoromethyl)prop-2-enoate?
[2-(4-methoxybutyl)-2-adamantyl] 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 360.42 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxybutyl)-2-adamantyl] 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 58662879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).