[1-(2-ethyl-1-adamantyl)-1-hydroxyethyl] 2-methylprop-2-enoate

C18H28O3 — CID 166475624

IUPAC[1-(2-ethyl-1-adamantyl)-1-hydroxyethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(O)C12CC3CC(CC(C3)C1CC)C2
InChIInChI=1S/C18H28O3/c1-5-15-14-7-12-6-13(8-14)10-18(15,9-12)17(4,20)21-16(19)11(2)3/h12-15,20H,2,5-10H2,1,3-4H3
InChIKeyMADIFZNVAJSIDL-UHFFFAOYSA-N
MW292.42 g/mol
LogP3.67
Rot. Bonds4

About [1-(2-ethyl-1-adamantyl)-1-hydroxyethyl] 2-methylprop-2-enoate

[1-(2-ethyl-1-adamantyl)-1-hydroxyethyl] 2-methylprop-2-enoate (PubChem CID 166475624) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is [1-(2-ethyl-1-adamantyl)-1-hydroxyethyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-(2-ethyl-1-adamantyl)-1-hydroxyethyl] 2-methylprop-2-enoate
PubChem CID166475624
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name[1-(2-ethyl-1-adamantyl)-1-hydroxyethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(O)C12CC3CC(CC(C3)C1CC)C2
InChIInChI=1S/C18H28O3/c1-5-15-14-7-12-6-13(8-14)10-18(15,9-12)17(4,20)21-16(19)11(2)3/h12-15,20H,2,5-10H2,1,3-4H3
InChIKeyMADIFZNVAJSIDL-UHFFFAOYSA-N
XLogP3.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(2-ethyl-1-adamantyl)-1-hydroxyethyl] 2-methylprop-2-enoate?
The IUPAC name of [1-(2-ethyl-1-adamantyl)-1-hydroxyethyl] 2-methylprop-2-enoate (CID 166475624) is [1-(2-ethyl-1-adamantyl)-1-hydroxyethyl] 2-methylprop-2-enoate.
What is the SMILES notation for [1-(2-ethyl-1-adamantyl)-1-hydroxyethyl] 2-methylprop-2-enoate?
The canonical SMILES for [1-(2-ethyl-1-adamantyl)-1-hydroxyethyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)(O)C12CC3CC(CC(C3)C1CC)C2.
What is the InChIKey of [1-(2-ethyl-1-adamantyl)-1-hydroxyethyl] 2-methylprop-2-enoate?
The InChIKey is MADIFZNVAJSIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-5-15-14-7-12-6-13(8-14)10-18(15,9-12)17(4,20)21-16(19)11(2)3/h12-15,20H,2,5-10H2,1,3-4H3.
What are the key properties of [1-(2-ethyl-1-adamantyl)-1-hydroxyethyl] 2-methylprop-2-enoate?
[1-(2-ethyl-1-adamantyl)-1-hydroxyethyl] 2-methylprop-2-enoate has a molecular weight of 292.42 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-ethyl-1-adamantyl)-1-hydroxyethyl] 2-methylprop-2-enoate is sourced from PubChem (CID 166475624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).