[1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclohexanecarboxylate;tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxypropanoate;cyclohexanecarbonyl chloride

C42H65ClO8 — CID 159534126

About [1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclohexanecarboxylate;tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxypropanoate;cyclohexanecarbonyl chloride

[1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclohexanecarboxylate;tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxypropanoate;cyclohexanecarbonyl chloride (PubChem CID 159534126) has the molecular formula C42H65ClO8 and a molecular weight of 733.43 g/mol. Its IUPAC name is [1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclohexanecarboxylate;tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxypropanoate;cyclohexanecarbonyl chloride.

Molecular Properties

• Compound Name: [1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclohexanecarboxylate;tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxypropanoate;cyclohexanecarbonyl chloride
• PubChem CID: 159534126
• Molecular Formula: C42H65ClO8
• Molecular Weight: 733.43 g/mol
• Exact Mass: 732.44
• IUPAC Name: [1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclohexanecarboxylate;tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxypropanoate;cyclohexanecarbonyl chloride
• SMILES: CC(C)(C)OC(=O)CC(O)C1CC2C=CC1C2.CC(C)(C)OC(=O)CC(OC(=O)C1CCCCC1)C1CC2C=CC1C2.O=C(Cl)C1CCCCC1
• InChI: InChI=1S/C21H32O4.C14H22O3.C7H11ClO/c1-21(2,3)25-19(22)13-18(17-12-14-9-10-16(17)11-14)24-20(23)15-7-5-4-6-8-15;1-14(2,3)17-13(16)8-12(15)11-7-9-4-5-10(11)6-9;8-7(9)6-4-2-1-3-5-6/h9-10,14-18H,4-8,11-13H2,1-3H3;4-5,9-12,15H,6-8H2,1-3H3;6H,1-5H2
• InChIKey: MDJIMDPHTPHSBX-UHFFFAOYSA-N
• XLogP: 9.05
• TPSA: 116.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.43
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclohexanecarboxylate;tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxypropanoate;cyclohexanecarbonyl chloride?

The IUPAC name of [1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclohexanecarboxylate;tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxypropanoate;cyclohexanecarbonyl chloride (CID 159534126) is [1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclohexanecarboxylate;tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxypropanoate;cyclohexanecarbonyl chloride.

What is the SMILES notation for [1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclohexanecarboxylate;tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxypropanoate;cyclohexanecarbonyl chloride?

The canonical SMILES for [1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclohexanecarboxylate;tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxypropanoate;cyclohexanecarbonyl chloride is CC(C)(C)OC(=O)CC(O)C1CC2C=CC1C2.CC(C)(C)OC(=O)CC(OC(=O)C1CCCCC1)C1CC2C=CC1C2.O=C(Cl)C1CCCCC1.

What is the InChIKey of [1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclohexanecarboxylate;tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxypropanoate;cyclohexanecarbonyl chloride?

The InChIKey is MDJIMDPHTPHSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O4.C14H22O3.C7H11ClO/c1-21(2,3)25-19(22)13-18(17-12-14-9-10-16(17)11-14)24-20(23)15-7-5-4-6-8-15;1-14(2,3)17-13(16)8-12(15)11-7-9-4-5-10(11)6-9;8-7(9)6-4-2-1-3-5-6/h9-10,14-18H,4-8,11-13H2,1-3H3;4-5,9-12,15H,6-8H2,1-3H3;6H,1-5H2.

What are the key properties of [1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclohexanecarboxylate;tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxypropanoate;cyclohexanecarbonyl chloride?

[1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclohexanecarboxylate;tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxypropanoate;cyclohexanecarbonyl chloride has a molecular weight of 733.43 g/mol, XLogP of 9.05, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclohexanecarboxylate;tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxypropanoate;cyclohexanecarbonyl chloride is sourced from PubChem (CID 159534126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).