[1-(2-adamantyl)-2,2,4,4,4-pentafluoro-3-hydroxybutyl] 2-methylprop-2-enoate

C18H23F5O3 — CID 58995480

IUPAC[1-(2-adamantyl)-2,2,4,4,4-pentafluoro-3-hydroxybutyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C1C2CC3CC(C2)CC1C3)C(F)(F)C(O)C(F)(F)F
InChIInChI=1S/C18H23F5O3/c1-8(2)15(24)26-14(17(19,20)16(25)18(21,22)23)13-11-4-9-3-10(6-11)7-12(13)5-9/h9-14,16,25H,1,3-7H2,2H3
InChIKeyVQESRYSOELNQHS-UHFFFAOYSA-N
MW382.37 g/mol
LogP4.11
Rot. Bonds5

About [1-(2-adamantyl)-2,2,4,4,4-pentafluoro-3-hydroxybutyl] 2-methylprop-2-enoate

[1-(2-adamantyl)-2,2,4,4,4-pentafluoro-3-hydroxybutyl] 2-methylprop-2-enoate (PubChem CID 58995480) has the molecular formula C18H23F5O3 and a molecular weight of 382.37 g/mol. Its IUPAC name is [1-(2-adamantyl)-2,2,4,4,4-pentafluoro-3-hydroxybutyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-(2-adamantyl)-2,2,4,4,4-pentafluoro-3-hydroxybutyl] 2-methylprop-2-enoate
PubChem CID58995480
Molecular FormulaC18H23F5O3
Molecular Weight382.37 g/mol
Exact Mass382.16
IUPAC Name[1-(2-adamantyl)-2,2,4,4,4-pentafluoro-3-hydroxybutyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C1C2CC3CC(C2)CC1C3)C(F)(F)C(O)C(F)(F)F
InChIInChI=1S/C18H23F5O3/c1-8(2)15(24)26-14(17(19,20)16(25)18(21,22)23)13-11-4-9-3-10(6-11)7-12(13)5-9/h9-14,16,25H,1,3-7H2,2H3
InChIKeyVQESRYSOELNQHS-UHFFFAOYSA-N
XLogP4.11
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [1-(2-adamantyl)-2,2,4,4,4-pentafluoro-3-hydroxybutyl] 2-methylprop-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 [1-(2-adamantyl)-2,2,4,4,4-pentafluoro-3-hydroxybutyl] 2-methylprop-2-enoate?
The IUPAC name of [1-(2-adamantyl)-2,2,4,4,4-pentafluoro-3-hydroxybutyl] 2-methylprop-2-enoate (CID 58995480) is [1-(2-adamantyl)-2,2,4,4,4-pentafluoro-3-hydroxybutyl] 2-methylprop-2-enoate.
What is the SMILES notation for [1-(2-adamantyl)-2,2,4,4,4-pentafluoro-3-hydroxybutyl] 2-methylprop-2-enoate?
The canonical SMILES for [1-(2-adamantyl)-2,2,4,4,4-pentafluoro-3-hydroxybutyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(C1C2CC3CC(C2)CC1C3)C(F)(F)C(O)C(F)(F)F.
What is the InChIKey of [1-(2-adamantyl)-2,2,4,4,4-pentafluoro-3-hydroxybutyl] 2-methylprop-2-enoate?
The InChIKey is VQESRYSOELNQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F5O3/c1-8(2)15(24)26-14(17(19,20)16(25)18(21,22)23)13-11-4-9-3-10(6-11)7-12(13)5-9/h9-14,16,25H,1,3-7H2,2H3.
What are the key properties of [1-(2-adamantyl)-2,2,4,4,4-pentafluoro-3-hydroxybutyl] 2-methylprop-2-enoate?
[1-(2-adamantyl)-2,2,4,4,4-pentafluoro-3-hydroxybutyl] 2-methylprop-2-enoate has a molecular weight of 382.37 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-adamantyl)-2,2,4,4,4-pentafluoro-3-hydroxybutyl] 2-methylprop-2-enoate is sourced from PubChem (CID 58995480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).