(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate

C21H30O2 — CID 20681966

IUPAC(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(C)C1(OC(=O)C2CC3C=CC2C3)CC2CC1C1CCCC21
InChIInChI=1S/C21H30O2/c1-12(2)21(11-15-10-19(21)17-5-3-4-16(15)17)23-20(22)18-9-13-6-7-14(18)8-13/h6-7,12-19H,3-5,8-11H2,1-2H3
InChIKeyMGDGBNJSDHLMMC-UHFFFAOYSA-N
MW314.47 g/mol
LogP4.59
Rot. Bonds3

About (8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate

(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 20681966) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is (8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID20681966
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(C)C1(OC(=O)C2CC3C=CC2C3)CC2CC1C1CCCC21
InChIInChI=1S/C21H30O2/c1-12(2)21(11-15-10-19(21)17-5-3-4-16(15)17)23-20(22)18-9-13-6-7-14(18)8-13/h6-7,12-19H,3-5,8-11H2,1-2H3
InChIKeyMGDGBNJSDHLMMC-UHFFFAOYSA-N
XLogP4.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.59
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 (8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 20681966) is (8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate is CC(C)C1(OC(=O)C2CC3C=CC2C3)CC2CC1C1CCCC21.
What is the InChIKey of (8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is MGDGBNJSDHLMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O2/c1-12(2)21(11-15-10-19(21)17-5-3-4-16(15)17)23-20(22)18-9-13-6-7-14(18)8-13/h6-7,12-19H,3-5,8-11H2,1-2H3.
What are the key properties of (8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate?
(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 314.47 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 20681966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).