(2-acetyl-2-bicyclo[2.2.2]oct-5-enyl) adamantane-1-carboxylate

C21H28O3 — CID 164930092

IUPAC(2-acetyl-2-bicyclo[2.2.2]oct-5-enyl) adamantane-1-carboxylate
SMILESCC(=O)C1(OC(=O)C23CC4CC(CC(C4)C2)C3)CC2C=CC1CC2
InChIInChI=1S/C21H28O3/c1-13(22)21(12-14-2-4-18(21)5-3-14)24-19(23)20-9-15-6-16(10-20)8-17(7-15)11-20/h2,4,14-18H,3,5-12H2,1H3
InChIKeyPMXZRUAXPTZVPD-UHFFFAOYSA-N
MW328.45 g/mol
LogP4.06
Rot. Bonds3

About (2-acetyl-2-bicyclo[2.2.2]oct-5-enyl) adamantane-1-carboxylate

(2-acetyl-2-bicyclo[2.2.2]oct-5-enyl) adamantane-1-carboxylate (PubChem CID 164930092) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is (2-acetyl-2-bicyclo[2.2.2]oct-5-enyl) adamantane-1-carboxylate.

Molecular Properties

Compound Name(2-acetyl-2-bicyclo[2.2.2]oct-5-enyl) adamantane-1-carboxylate
PubChem CID164930092
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name(2-acetyl-2-bicyclo[2.2.2]oct-5-enyl) adamantane-1-carboxylate
SMILESCC(=O)C1(OC(=O)C23CC4CC(CC(C4)C2)C3)CC2C=CC1CC2
InChIInChI=1S/C21H28O3/c1-13(22)21(12-14-2-4-18(21)5-3-14)24-19(23)20-9-15-6-16(10-20)8-17(7-15)11-20/h2,4,14-18H,3,5-12H2,1H3
InChIKeyPMXZRUAXPTZVPD-UHFFFAOYSA-N
XLogP4.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-acetyl-2-bicyclo[2.2.2]oct-5-enyl) adamantane-1-carboxylate?
The IUPAC name of (2-acetyl-2-bicyclo[2.2.2]oct-5-enyl) adamantane-1-carboxylate (CID 164930092) is (2-acetyl-2-bicyclo[2.2.2]oct-5-enyl) adamantane-1-carboxylate.
What is the SMILES notation for (2-acetyl-2-bicyclo[2.2.2]oct-5-enyl) adamantane-1-carboxylate?
The canonical SMILES for (2-acetyl-2-bicyclo[2.2.2]oct-5-enyl) adamantane-1-carboxylate is CC(=O)C1(OC(=O)C23CC4CC(CC(C4)C2)C3)CC2C=CC1CC2.
What is the InChIKey of (2-acetyl-2-bicyclo[2.2.2]oct-5-enyl) adamantane-1-carboxylate?
The InChIKey is PMXZRUAXPTZVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O3/c1-13(22)21(12-14-2-4-18(21)5-3-14)24-19(23)20-9-15-6-16(10-20)8-17(7-15)11-20/h2,4,14-18H,3,5-12H2,1H3.
What are the key properties of (2-acetyl-2-bicyclo[2.2.2]oct-5-enyl) adamantane-1-carboxylate?
(2-acetyl-2-bicyclo[2.2.2]oct-5-enyl) adamantane-1-carboxylate has a molecular weight of 328.45 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyl-2-bicyclo[2.2.2]oct-5-enyl) adamantane-1-carboxylate is sourced from PubChem (CID 164930092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).