[1-(2-cyclohexylpropan-2-yloxy)-2-methyl-1-oxopropan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[1-oxo-1-(1-propan-2-ylcyclopentyl)oxypropan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

C44H72O8 — CID 161395901

IUPAC[1-(2-cyclohexylpropan-2-yloxy)-2-methyl-1-oxopropan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[1-oxo-1-(1-propan-2-ylcyclopentyl)oxypropan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(OC(=O)C1CC2CC1C(C)C2C)C(=O)OC1(C(C)C)CCCC1.CC1C2CC(C(=O)OC(C)(C)C(=O)OC(C)(C)C3CCCCC3)C(C2)C1C
InChIInChI=1S/C23H38O4.C21H34O4/c1-14-15(2)18-12-16(14)13-19(18)20(24)26-23(5,6)21(25)27-22(3,4)17-10-8-7-9-11-17;1-12(2)21(8-6-7-9-21)25-19(22)15(5)24-20(23)18-11-16-10-17(18)14(4)13(16)3/h14-19H,7-13H2,1-6H3;12-18H,6-11H2,1-5H3
InChIKeyVTPAVEHNCMNWCX-UHFFFAOYSA-N
MW729.05 g/mol
LogP9.50
Rot. Bonds10

About [1-(2-cyclohexylpropan-2-yloxy)-2-methyl-1-oxopropan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[1-oxo-1-(1-propan-2-ylcyclopentyl)oxypropan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

[1-(2-cyclohexylpropan-2-yloxy)-2-methyl-1-oxopropan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[1-oxo-1-(1-propan-2-ylcyclopentyl)oxypropan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 161395901) has the molecular formula C44H72O8 and a molecular weight of 729.05 g/mol. Its IUPAC name is [1-(2-cyclohexylpropan-2-yloxy)-2-methyl-1-oxopropan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[1-oxo-1-(1-propan-2-ylcyclopentyl)oxypropan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name[1-(2-cyclohexylpropan-2-yloxy)-2-methyl-1-oxopropan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[1-oxo-1-(1-propan-2-ylcyclopentyl)oxypropan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID161395901
Molecular FormulaC44H72O8
Molecular Weight729.05 g/mol
Exact Mass728.52
IUPAC Name[1-(2-cyclohexylpropan-2-yloxy)-2-methyl-1-oxopropan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[1-oxo-1-(1-propan-2-ylcyclopentyl)oxypropan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(OC(=O)C1CC2CC1C(C)C2C)C(=O)OC1(C(C)C)CCCC1.CC1C2CC(C(=O)OC(C)(C)C(=O)OC(C)(C)C3CCCCC3)C(C2)C1C
InChIInChI=1S/C23H38O4.C21H34O4/c1-14-15(2)18-12-16(14)13-19(18)20(24)26-23(5,6)21(25)27-22(3,4)17-10-8-7-9-11-17;1-12(2)21(8-6-7-9-21)25-19(22)15(5)24-20(23)18-11-16-10-17(18)14(4)13(16)3/h14-19H,7-13H2,1-6H3;12-18H,6-11H2,1-5H3
InChIKeyVTPAVEHNCMNWCX-UHFFFAOYSA-N
XLogP9.50
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.05
LogP ≤ 59.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [1-(2-cyclohexylpropan-2-yloxy)-2-methyl-1-oxopropan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[1-oxo-1-(1-propan-2-ylcyclopentyl)oxypropan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-(2-cyclohexylpropan-2-yloxy)-2-methyl-1-oxopropan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[1-oxo-1-(1-propan-2-ylcyclopentyl)oxypropan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of [1-(2-cyclohexylpropan-2-yloxy)-2-methyl-1-oxopropan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[1-oxo-1-(1-propan-2-ylcyclopentyl)oxypropan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (CID 161395901) is [1-(2-cyclohexylpropan-2-yloxy)-2-methyl-1-oxopropan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[1-oxo-1-(1-propan-2-ylcyclopentyl)oxypropan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for [1-(2-cyclohexylpropan-2-yloxy)-2-methyl-1-oxopropan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[1-oxo-1-(1-propan-2-ylcyclopentyl)oxypropan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for [1-(2-cyclohexylpropan-2-yloxy)-2-methyl-1-oxopropan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[1-oxo-1-(1-propan-2-ylcyclopentyl)oxypropan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is CC(OC(=O)C1CC2CC1C(C)C2C)C(=O)OC1(C(C)C)CCCC1.CC1C2CC(C(=O)OC(C)(C)C(=O)OC(C)(C)C3CCCCC3)C(C2)C1C.
What is the InChIKey of [1-(2-cyclohexylpropan-2-yloxy)-2-methyl-1-oxopropan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[1-oxo-1-(1-propan-2-ylcyclopentyl)oxypropan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is VTPAVEHNCMNWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O4.C21H34O4/c1-14-15(2)18-12-16(14)13-19(18)20(24)26-23(5,6)21(25)27-22(3,4)17-10-8-7-9-11-17;1-12(2)21(8-6-7-9-21)25-19(22)15(5)24-20(23)18-11-16-10-17(18)14(4)13(16)3/h14-19H,7-13H2,1-6H3;12-18H,6-11H2,1-5H3.
What are the key properties of [1-(2-cyclohexylpropan-2-yloxy)-2-methyl-1-oxopropan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[1-oxo-1-(1-propan-2-ylcyclopentyl)oxypropan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
[1-(2-cyclohexylpropan-2-yloxy)-2-methyl-1-oxopropan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[1-oxo-1-(1-propan-2-ylcyclopentyl)oxypropan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 729.05 g/mol, XLogP of 9.50, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-cyclohexylpropan-2-yloxy)-2-methyl-1-oxopropan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[1-oxo-1-(1-propan-2-ylcyclopentyl)oxypropan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 161395901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).