(2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate

C21H30O4 — CID 22456944

IUPAC(2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate
SMILESCCC1(OC(=O)CC(OC(C)=O)C2CC3C=CC2C3)CC2CCC1C2
InChIInChI=1S/C21H30O4/c1-3-21(12-15-5-7-17(21)9-15)25-20(23)11-19(24-13(2)22)18-10-14-4-6-16(18)8-14/h4,6,14-19H,3,5,7-12H2,1-2H3
InChIKeyBQEPUHLDNDCOBE-UHFFFAOYSA-N
MW346.47 g/mol
LogP4.03
Rot. Bonds6

About (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate

(2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate (PubChem CID 22456944) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate.

Molecular Properties

Compound Name(2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate
PubChem CID22456944
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name(2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate
SMILESCCC1(OC(=O)CC(OC(C)=O)C2CC3C=CC2C3)CC2CCC1C2
InChIInChI=1S/C21H30O4/c1-3-21(12-15-5-7-17(21)9-15)25-20(23)11-19(24-13(2)22)18-10-14-4-6-16(18)8-14/h4,6,14-19H,3,5,7-12H2,1-2H3
InChIKeyBQEPUHLDNDCOBE-UHFFFAOYSA-N
XLogP4.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate 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-ethyl-2-bicyclo[2.2.1]heptanyl) 3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate?
The IUPAC name of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate (CID 22456944) is (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate.
What is the SMILES notation for (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate?
The canonical SMILES for (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate is CCC1(OC(=O)CC(OC(C)=O)C2CC3C=CC2C3)CC2CCC1C2.
What is the InChIKey of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate?
The InChIKey is BQEPUHLDNDCOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O4/c1-3-21(12-15-5-7-17(21)9-15)25-20(23)11-19(24-13(2)22)18-10-14-4-6-16(18)8-14/h4,6,14-19H,3,5,7-12H2,1-2H3.
What are the key properties of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate?
(2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate has a molecular weight of 346.47 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate is sourced from PubChem (CID 22456944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).