3-[3-(2-methylprop-2-enoyloxy)-1-adamantyl]adamantane-1-carboxylic acid

C25H34O4 — CID 58493891

IUPAC3-[3-(2-methylprop-2-enoyloxy)-1-adamantyl]adamantane-1-carboxylic acid
SMILESC=C(C)C(=O)OC12CC3CC(C1)CC(C14CC5CC(CC(C(=O)O)(C5)C1)C4)(C3)C2
InChIInChI=1S/C25H34O4/c1-15(2)20(26)29-25-11-18-4-19(12-25)10-24(9-18,14-25)23-7-16-3-17(8-23)6-22(5-16,13-23)21(27)28/h16-19H,1,3-14H2,2H3,(H,27,28)
InChIKeyZKHWUGPBVBDXLI-UHFFFAOYSA-N
MW398.54 g/mol
LogP5.12
Rot. Bonds4

About 3-[3-(2-methylprop-2-enoyloxy)-1-adamantyl]adamantane-1-carboxylic acid

3-[3-(2-methylprop-2-enoyloxy)-1-adamantyl]adamantane-1-carboxylic acid (PubChem CID 58493891) has the molecular formula C25H34O4 and a molecular weight of 398.54 g/mol. Its IUPAC name is 3-[3-(2-methylprop-2-enoyloxy)-1-adamantyl]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name3-[3-(2-methylprop-2-enoyloxy)-1-adamantyl]adamantane-1-carboxylic acid
PubChem CID58493891
Molecular FormulaC25H34O4
Molecular Weight398.54 g/mol
Exact Mass398.25
IUPAC Name3-[3-(2-methylprop-2-enoyloxy)-1-adamantyl]adamantane-1-carboxylic acid
SMILESC=C(C)C(=O)OC12CC3CC(C1)CC(C14CC5CC(CC(C(=O)O)(C5)C1)C4)(C3)C2
InChIInChI=1S/C25H34O4/c1-15(2)20(26)29-25-11-18-4-19(12-25)10-24(9-18,14-25)23-7-16-3-17(8-23)6-22(5-16,13-23)21(27)28/h16-19H,1,3-14H2,2H3,(H,27,28)
InChIKeyZKHWUGPBVBDXLI-UHFFFAOYSA-N
XLogP5.12
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.54
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[3-(2-methylprop-2-enoyloxy)-1-adamantyl]adamantane-1-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

(3-bromo-1-adamantyl) 2-methylprop-2-enoate
CID 70404847
[3-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2-methylprop-2-enoate
CID 58079089
[3-(2,2,3,3,3-pentafluoropropanoyloxy)-1-adamantyl] 2-methylprop-2-enoate
CID 88930406
(5S,7R)-3-methoxyadamantane-1-carboxylic acid
CID 94844048
2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonic acid
CID 88912289
[3-[4-[[3-(2-methylprop-2-enoyloxy)-1-adamantyl]oxycarbonylamino]butylcarbamoyloxy]-1-adamantyl] 2-methylprop-2-enoate
CID 59119894
oxolan-2-yl 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
CID 139888995
[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1-adamantyl] 2-methylprop-2-enoate
CID 59616251
[3-[2-(3-methyloxetan-3-yl)ethoxy]-1-adamantyl] 2-methylprop-2-enoate
CID 25116032
[3-[2-(2-methyloxetan-2-yl)ethoxy]-1-adamantyl] 2-methylprop-2-enoate
CID 68634782
[3-(4-aminobutan-2-yloxy)-1-adamantyl] 2-methylprop-2-enoate
CID 126502506
2,2,3,3,4,4,5,5,5-nonafluoropentyl 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
CID 137432134

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-methylprop-2-enoyloxy)-1-adamantyl]adamantane-1-carboxylic acid?
The IUPAC name of 3-[3-(2-methylprop-2-enoyloxy)-1-adamantyl]adamantane-1-carboxylic acid (CID 58493891) is 3-[3-(2-methylprop-2-enoyloxy)-1-adamantyl]adamantane-1-carboxylic acid.
What is the SMILES notation for 3-[3-(2-methylprop-2-enoyloxy)-1-adamantyl]adamantane-1-carboxylic acid?
The canonical SMILES for 3-[3-(2-methylprop-2-enoyloxy)-1-adamantyl]adamantane-1-carboxylic acid is C=C(C)C(=O)OC12CC3CC(C1)CC(C14CC5CC(CC(C(=O)O)(C5)C1)C4)(C3)C2.
What is the InChIKey of 3-[3-(2-methylprop-2-enoyloxy)-1-adamantyl]adamantane-1-carboxylic acid?
The InChIKey is ZKHWUGPBVBDXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O4/c1-15(2)20(26)29-25-11-18-4-19(12-25)10-24(9-18,14-25)23-7-16-3-17(8-23)6-22(5-16,13-23)21(27)28/h16-19H,1,3-14H2,2H3,(H,27,28).
What are the key properties of 3-[3-(2-methylprop-2-enoyloxy)-1-adamantyl]adamantane-1-carboxylic acid?
3-[3-(2-methylprop-2-enoyloxy)-1-adamantyl]adamantane-1-carboxylic acid has a molecular weight of 398.54 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-methylprop-2-enoyloxy)-1-adamantyl]adamantane-1-carboxylic acid is sourced from PubChem (CID 58493891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).