(2-prop-2-enyl-2-adamantyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate

C21H28O2 — CID 66779072

IUPAC(2-prop-2-enyl-2-adamantyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESC=CCC1(OC(=O)C2CC3C=CC2C3)C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H28O2/c1-2-5-21(17-8-14-6-15(10-17)11-18(21)9-14)23-20(22)19-12-13-3-4-16(19)7-13/h2-4,13-19H,1,5-12H2
InChIKeySTLHPHNTLPUKLS-UHFFFAOYSA-N
MW312.45 g/mol
LogP4.51
Rot. Bonds4

About (2-prop-2-enyl-2-adamantyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate

(2-prop-2-enyl-2-adamantyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 66779072) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is (2-prop-2-enyl-2-adamantyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(2-prop-2-enyl-2-adamantyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID66779072
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name(2-prop-2-enyl-2-adamantyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESC=CCC1(OC(=O)C2CC3C=CC2C3)C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H28O2/c1-2-5-21(17-8-14-6-15(10-17)11-18(21)9-14)23-20(22)19-12-13-3-4-16(19)7-13/h2-4,13-19H,1,5-12H2
InChIKeySTLHPHNTLPUKLS-UHFFFAOYSA-N
XLogP4.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-prop-2-enyl-2-adamantyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (2-prop-2-enyl-2-adamantyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 66779072) is (2-prop-2-enyl-2-adamantyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (2-prop-2-enyl-2-adamantyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (2-prop-2-enyl-2-adamantyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate is C=CCC1(OC(=O)C2CC3C=CC2C3)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-prop-2-enyl-2-adamantyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is STLHPHNTLPUKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O2/c1-2-5-21(17-8-14-6-15(10-17)11-18(21)9-14)23-20(22)19-12-13-3-4-16(19)7-13/h2-4,13-19H,1,5-12H2.
What are the key properties of (2-prop-2-enyl-2-adamantyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate?
(2-prop-2-enyl-2-adamantyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 312.45 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-prop-2-enyl-2-adamantyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 66779072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).