(1-cyclopentylcyclohexyl) 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate

C22H32O4 — CID 21136899

IUPAC(1-cyclopentylcyclohexyl) 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)CC1(C(=O)OC2(C3CCCC3)CCCCC2)CC2C=CC1C2
InChIInChI=1S/C22H32O4/c1-25-19(23)15-21(14-16-9-10-18(21)13-16)20(24)26-22(11-5-2-6-12-22)17-7-3-4-8-17/h9-10,16-18H,2-8,11-15H2,1H3
InChIKeyFLVKJXAXPYYOEK-UHFFFAOYSA-N
MW360.49 g/mol
LogP4.57
Rot. Bonds5

About (1-cyclopentylcyclohexyl) 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate

(1-cyclopentylcyclohexyl) 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 21136899) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is (1-cyclopentylcyclohexyl) 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(1-cyclopentylcyclohexyl) 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID21136899
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name(1-cyclopentylcyclohexyl) 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)CC1(C(=O)OC2(C3CCCC3)CCCCC2)CC2C=CC1C2
InChIInChI=1S/C22H32O4/c1-25-19(23)15-21(14-16-9-10-18(21)13-16)20(24)26-22(11-5-2-6-12-22)17-7-3-4-8-17/h9-10,16-18H,2-8,11-15H2,1H3
InChIKeyFLVKJXAXPYYOEK-UHFFFAOYSA-N
XLogP4.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.57
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-cyclopentylcyclohexyl) 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (1-cyclopentylcyclohexyl) 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 21136899) is (1-cyclopentylcyclohexyl) 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (1-cyclopentylcyclohexyl) 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (1-cyclopentylcyclohexyl) 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is COC(=O)CC1(C(=O)OC2(C3CCCC3)CCCCC2)CC2C=CC1C2.
What is the InChIKey of (1-cyclopentylcyclohexyl) 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is FLVKJXAXPYYOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O4/c1-25-19(23)15-21(14-16-9-10-18(21)13-16)20(24)26-22(11-5-2-6-12-22)17-7-3-4-8-17/h9-10,16-18H,2-8,11-15H2,1H3.
What are the key properties of (1-cyclopentylcyclohexyl) 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
(1-cyclopentylcyclohexyl) 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 360.49 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclopentylcyclohexyl) 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 21136899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).