(1-ethylcyclopentyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoate

C22H34O5 — CID 22456938

IUPAC(1-ethylcyclopentyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoate
SMILESCCC1(OC(=O)CC(OC(=O)OC(C)(C)C)C2CC3C=CC2C3)CCCC1
InChIInChI=1S/C22H34O5/c1-5-22(10-6-7-11-22)26-19(23)14-18(25-20(24)27-21(2,3)4)17-13-15-8-9-16(17)12-15/h8-9,15-18H,5-7,10-14H2,1-4H3
InChIKeyGIKIJHJJGRINGW-UHFFFAOYSA-N
MW378.51 g/mol
LogP5.18
Rot. Bonds6

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

(1-ethylcyclopentyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoate (PubChem CID 22456938) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is (1-ethylcyclopentyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoate.

Molecular Properties

Compound Name(1-ethylcyclopentyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoate
PubChem CID22456938
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Name(1-ethylcyclopentyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoate
SMILESCCC1(OC(=O)CC(OC(=O)OC(C)(C)C)C2CC3C=CC2C3)CCCC1
InChIInChI=1S/C22H34O5/c1-5-22(10-6-7-11-22)26-19(23)14-18(25-20(24)27-21(2,3)4)17-13-15-8-9-16(17)12-15/h8-9,15-18H,5-7,10-14H2,1-4H3
InChIKeyGIKIJHJJGRINGW-UHFFFAOYSA-N
XLogP5.18
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.51
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoate?
The IUPAC name of (1-ethylcyclopentyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoate (CID 22456938) is (1-ethylcyclopentyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoate.
What is the SMILES notation for (1-ethylcyclopentyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoate?
The canonical SMILES for (1-ethylcyclopentyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoate is CCC1(OC(=O)CC(OC(=O)OC(C)(C)C)C2CC3C=CC2C3)CCCC1.
What is the InChIKey of (1-ethylcyclopentyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoate?
The InChIKey is GIKIJHJJGRINGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O5/c1-5-22(10-6-7-11-22)26-19(23)14-18(25-20(24)27-21(2,3)4)17-13-15-8-9-16(17)12-15/h8-9,15-18H,5-7,10-14H2,1-4H3.
What are the key properties of (1-ethylcyclopentyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoate?
(1-ethylcyclopentyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoate has a molecular weight of 378.51 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclopentyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoate is sourced from PubChem (CID 22456938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).