acetic acid;cyclohexyl 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate

C41H70O10 — CID 158531033

About acetic acid;cyclohexyl 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate

acetic acid;cyclohexyl 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate (PubChem CID 158531033) has the molecular formula C41H70O10 and a molecular weight of 723.00 g/mol. Its IUPAC name is acetic acid;cyclohexyl 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: acetic acid;cyclohexyl 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
• PubChem CID: 158531033
• Molecular Formula: C41H70O10
• Molecular Weight: 723.00 g/mol
• Exact Mass: 722.50
• IUPAC Name: acetic acid;cyclohexyl 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
• SMILES: CC(=O)O.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OC1CCCCC1.CCC1(OC(=O)C(C)(C)CC)CCCC1
• InChI: InChI=1S/C14H20O4.C13H24O2.C12H22O2.C2H4O2/c1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-4-12(2,3)11(13)14-10-8-6-5-7-9-10;1-2(3)4/h7-11H,4-6H2,1-3H3;5-10H2,1-4H3;10H,4-9H2,1-3H3;1H3,(H,3,4)
• InChIKey: SMHFUOQSDCGOBC-UHFFFAOYSA-N
• XLogP: 8.99
• TPSA: 142.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.00
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetic acid;cyclohexyl 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate?

The IUPAC name of acetic acid;cyclohexyl 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate (CID 158531033) is acetic acid;cyclohexyl 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate.

What is the SMILES notation for acetic acid;cyclohexyl 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate?

The canonical SMILES for acetic acid;cyclohexyl 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate is CC(=O)O.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OC1CCCCC1.CCC1(OC(=O)C(C)(C)CC)CCCC1.

What is the InChIKey of acetic acid;cyclohexyl 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate?

The InChIKey is SMHFUOQSDCGOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4.C13H24O2.C12H22O2.C2H4O2/c1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-4-12(2,3)11(13)14-10-8-6-5-7-9-10;1-2(3)4/h7-11H,4-6H2,1-3H3;5-10H2,1-4H3;10H,4-9H2,1-3H3;1H3,(H,3,4).

What are the key properties of acetic acid;cyclohexyl 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate?

acetic acid;cyclohexyl 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate has a molecular weight of 723.00 g/mol, XLogP of 8.99, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;cyclohexyl 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 158531033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).