[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

IUPAC[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
SMILESCC(C)(C)OC(=O)CC(O)C1CC2C=CC1C2.CC(C)(C)OC(=O)CC(OC(=O)C1CCCCC1)C1CC2C=CC1C2.O=C(Cl)C1CCCCC1
InChIInChI=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
InChIKeyMDJIMDPHTPHSBX-UHFFFAOYSA-N
MW733.43 g/mol
LogP9.05
Rot. Bonds9

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 CID159534126
Molecular FormulaC42H65ClO8
Molecular Weight733.43 g/mol
Exact Mass732.44
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
SMILESCC(C)(C)OC(=O)CC(O)C1CC2C=CC1C2.CC(C)(C)OC(=O)CC(OC(=O)C1CCCCC1)C1CC2C=CC1C2.O=C(Cl)C1CCCCC1
InChIInChI=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
InChIKeyMDJIMDPHTPHSBX-UHFFFAOYSA-N
XLogP9.05
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.43
LogP ≤ 59.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

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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).