(1-cyclohexylcyclopentyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-methyloxirane-2-carboxylate

C22H32O3 — CID 18345749

IUPAC(1-cyclohexylcyclopentyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-methyloxirane-2-carboxylate
SMILESCC1(C2CC3C=CC2C3)OC1C(=O)OC1(C2CCCCC2)CCCC1
InChIInChI=1S/C22H32O3/c1-21(18-14-15-9-10-16(18)13-15)19(24-21)20(23)25-22(11-5-6-12-22)17-7-3-2-4-8-17/h9-10,15-19H,2-8,11-14H2,1H3
InChIKeyOITORDSZXVCVHB-UHFFFAOYSA-N
MW344.50 g/mol
LogP4.79
Rot. Bonds4

About (1-cyclohexylcyclopentyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-methyloxirane-2-carboxylate

(1-cyclohexylcyclopentyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-methyloxirane-2-carboxylate (PubChem CID 18345749) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is (1-cyclohexylcyclopentyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-methyloxirane-2-carboxylate.

Molecular Properties

Compound Name(1-cyclohexylcyclopentyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-methyloxirane-2-carboxylate
PubChem CID18345749
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name(1-cyclohexylcyclopentyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-methyloxirane-2-carboxylate
SMILESCC1(C2CC3C=CC2C3)OC1C(=O)OC1(C2CCCCC2)CCCC1
InChIInChI=1S/C22H32O3/c1-21(18-14-15-9-10-16(18)13-15)19(24-21)20(23)25-22(11-5-6-12-22)17-7-3-2-4-8-17/h9-10,15-19H,2-8,11-14H2,1H3
InChIKeyOITORDSZXVCVHB-UHFFFAOYSA-N
XLogP4.79
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-cyclohexylcyclopentyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-methyloxirane-2-carboxylate?
The IUPAC name of (1-cyclohexylcyclopentyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-methyloxirane-2-carboxylate (CID 18345749) is (1-cyclohexylcyclopentyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-methyloxirane-2-carboxylate.
What is the SMILES notation for (1-cyclohexylcyclopentyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-methyloxirane-2-carboxylate?
The canonical SMILES for (1-cyclohexylcyclopentyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-methyloxirane-2-carboxylate is CC1(C2CC3C=CC2C3)OC1C(=O)OC1(C2CCCCC2)CCCC1.
What is the InChIKey of (1-cyclohexylcyclopentyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-methyloxirane-2-carboxylate?
The InChIKey is OITORDSZXVCVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O3/c1-21(18-14-15-9-10-16(18)13-15)19(24-21)20(23)25-22(11-5-6-12-22)17-7-3-2-4-8-17/h9-10,15-19H,2-8,11-14H2,1H3.
What are the key properties of (1-cyclohexylcyclopentyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-methyloxirane-2-carboxylate?
(1-cyclohexylcyclopentyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-methyloxirane-2-carboxylate has a molecular weight of 344.50 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclohexylcyclopentyl) 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-methyloxirane-2-carboxylate is sourced from PubChem (CID 18345749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).