(1-ethylcyclopentyl) 3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate

C19H28O4 — CID 18522902

IUPAC(1-ethylcyclopentyl) 3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate
SMILESCCC1(OC(=O)CC(OC(C)=O)C2CC3C=CC2C3)CCCC1
InChIInChI=1S/C19H28O4/c1-3-19(8-4-5-9-19)23-18(21)12-17(22-13(2)20)16-11-14-6-7-15(16)10-14/h6-7,14-17H,3-5,8-12H2,1-2H3
InChIKeyQHOIGGWVVMZTFB-UHFFFAOYSA-N
MW320.43 g/mol
LogP3.79
Rot. Bonds6

About (1-ethylcyclopentyl) 3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate

(1-ethylcyclopentyl) 3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate (PubChem CID 18522902) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is (1-ethylcyclopentyl) 3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate.

Molecular Properties

Compound Name(1-ethylcyclopentyl) 3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate
PubChem CID18522902
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name(1-ethylcyclopentyl) 3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate
SMILESCCC1(OC(=O)CC(OC(C)=O)C2CC3C=CC2C3)CCCC1
InChIInChI=1S/C19H28O4/c1-3-19(8-4-5-9-19)23-18(21)12-17(22-13(2)20)16-11-14-6-7-15(16)10-14/h6-7,14-17H,3-5,8-12H2,1-2H3
InChIKeyQHOIGGWVVMZTFB-UHFFFAOYSA-N
XLogP3.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (1-ethylcyclopentyl) 3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate?
The IUPAC name of (1-ethylcyclopentyl) 3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate (CID 18522902) is (1-ethylcyclopentyl) 3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate.
What is the SMILES notation for (1-ethylcyclopentyl) 3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate?
The canonical SMILES for (1-ethylcyclopentyl) 3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate is CCC1(OC(=O)CC(OC(C)=O)C2CC3C=CC2C3)CCCC1.
What is the InChIKey of (1-ethylcyclopentyl) 3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate?
The InChIKey is QHOIGGWVVMZTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4/c1-3-19(8-4-5-9-19)23-18(21)12-17(22-13(2)20)16-11-14-6-7-15(16)10-14/h6-7,14-17H,3-5,8-12H2,1-2H3.
What are the key properties of (1-ethylcyclopentyl) 3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate?
(1-ethylcyclopentyl) 3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate has a molecular weight of 320.43 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclopentyl) 3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate is sourced from PubChem (CID 18522902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).