[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 3-methylbut-3-enoate

C18H26O4 — CID 91052466

IUPAC[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 3-methylbut-3-enoate
SMILESC=C(C)CC(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H26O4/c1-11(2)4-16(19)21-10-17(20)22-18(3)14-6-12-5-13(8-14)9-15(18)7-12/h12-15H,1,4-10H2,2-3H3
InChIKeyWXBGTSPLUTXEOA-UHFFFAOYSA-N
MW306.40 g/mol
LogP3.25
Rot. Bonds5

About [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 3-methylbut-3-enoate

[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 3-methylbut-3-enoate (PubChem CID 91052466) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 3-methylbut-3-enoate.

Molecular Properties

Compound Name[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 3-methylbut-3-enoate
PubChem CID91052466
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 3-methylbut-3-enoate
SMILESC=C(C)CC(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H26O4/c1-11(2)4-16(19)21-10-17(20)22-18(3)14-6-12-5-13(8-14)9-15(18)7-12/h12-15H,1,4-10H2,2-3H3
InChIKeyWXBGTSPLUTXEOA-UHFFFAOYSA-N
XLogP3.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 3-methylbut-3-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-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 3-methylbut-3-enoate?
The IUPAC name of [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 3-methylbut-3-enoate (CID 91052466) is [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 3-methylbut-3-enoate.
What is the SMILES notation for [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 3-methylbut-3-enoate?
The canonical SMILES for [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 3-methylbut-3-enoate is C=C(C)CC(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.
What is the InChIKey of [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 3-methylbut-3-enoate?
The InChIKey is WXBGTSPLUTXEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-11(2)4-16(19)21-10-17(20)22-18(3)14-6-12-5-13(8-14)9-15(18)7-12/h12-15H,1,4-10H2,2-3H3.
What are the key properties of [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 3-methylbut-3-enoate?
[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 3-methylbut-3-enoate has a molecular weight of 306.40 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 3-methylbut-3-enoate is sourced from PubChem (CID 91052466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).