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

C18H23F5O3 — CID 59021294

IUPAC[1-(1-adamantyl)-2,2,4,4,4-pentafluoro-3-hydroxybutyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C12CC3CC(CC(C3)C1)C2)C(F)(F)C(O)C(F)(F)F
InChIInChI=1S/C18H23F5O3/c1-9(2)13(24)26-15(17(19,20)14(25)18(21,22)23)16-6-10-3-11(7-16)5-12(4-10)8-16/h10-12,14-15,25H,1,3-8H2,2H3
InChIKeyYNZVBSMARCCBPK-UHFFFAOYSA-N
MW382.37 g/mol
LogP4.25
Rot. Bonds5

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

[1-(1-adamantyl)-2,2,4,4,4-pentafluoro-3-hydroxybutyl] 2-methylprop-2-enoate (PubChem CID 59021294) has the molecular formula C18H23F5O3 and a molecular weight of 382.37 g/mol. Its IUPAC name is [1-(1-adamantyl)-2,2,4,4,4-pentafluoro-3-hydroxybutyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-(1-adamantyl)-2,2,4,4,4-pentafluoro-3-hydroxybutyl] 2-methylprop-2-enoate
PubChem CID59021294
Molecular FormulaC18H23F5O3
Molecular Weight382.37 g/mol
Exact Mass382.16
IUPAC Name[1-(1-adamantyl)-2,2,4,4,4-pentafluoro-3-hydroxybutyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C12CC3CC(CC(C3)C1)C2)C(F)(F)C(O)C(F)(F)F
InChIInChI=1S/C18H23F5O3/c1-9(2)13(24)26-15(17(19,20)14(25)18(21,22)23)16-6-10-3-11(7-16)5-12(4-10)8-16/h10-12,14-15,25H,1,3-8H2,2H3
InChIKeyYNZVBSMARCCBPK-UHFFFAOYSA-N
XLogP4.25
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 ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 [1-(1-adamantyl)-2,2,4,4,4-pentafluoro-3-hydroxybutyl] 2-methylprop-2-enoate?
The IUPAC name of [1-(1-adamantyl)-2,2,4,4,4-pentafluoro-3-hydroxybutyl] 2-methylprop-2-enoate (CID 59021294) is [1-(1-adamantyl)-2,2,4,4,4-pentafluoro-3-hydroxybutyl] 2-methylprop-2-enoate.
What is the SMILES notation for [1-(1-adamantyl)-2,2,4,4,4-pentafluoro-3-hydroxybutyl] 2-methylprop-2-enoate?
The canonical SMILES for [1-(1-adamantyl)-2,2,4,4,4-pentafluoro-3-hydroxybutyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(C12CC3CC(CC(C3)C1)C2)C(F)(F)C(O)C(F)(F)F.
What is the InChIKey of [1-(1-adamantyl)-2,2,4,4,4-pentafluoro-3-hydroxybutyl] 2-methylprop-2-enoate?
The InChIKey is YNZVBSMARCCBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F5O3/c1-9(2)13(24)26-15(17(19,20)14(25)18(21,22)23)16-6-10-3-11(7-16)5-12(4-10)8-16/h10-12,14-15,25H,1,3-8H2,2H3.
What are the key properties of [1-(1-adamantyl)-2,2,4,4,4-pentafluoro-3-hydroxybutyl] 2-methylprop-2-enoate?
[1-(1-adamantyl)-2,2,4,4,4-pentafluoro-3-hydroxybutyl] 2-methylprop-2-enoate has a molecular weight of 382.37 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-adamantyl)-2,2,4,4,4-pentafluoro-3-hydroxybutyl] 2-methylprop-2-enoate is sourced from PubChem (CID 59021294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).