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

C39H66O11 — CID 161073621

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

acetic acid;cyclohexyl 2,2-dimethylbutanoate;oxan-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate (PubChem CID 161073621) has the molecular formula C39H66O11 and a molecular weight of 710.95 g/mol. Its IUPAC name is acetic acid;cyclohexyl 2,2-dimethylbutanoate;oxan-2-yl 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;oxan-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
• PubChem CID: 161073621
• Molecular Formula: C39H66O11
• Molecular Weight: 710.95 g/mol
• Exact Mass: 710.46
• IUPAC Name: acetic acid;cyclohexyl 2,2-dimethylbutanoate;oxan-2-yl 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.CCC(C)(C)C(=O)OC1CCCCO1
• InChI: InChI=1S/C14H20O4.C12H22O2.C11H20O3.C2H4O2/c1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;1-4-12(2,3)11(13)14-10-8-6-5-7-9-10;1-4-11(2,3)10(12)14-9-7-5-6-8-13-9;1-2(3)4/h7-11H,4-6H2,1-3H3;10H,4-9H2,1-3H3;9H,4-8H2,1-3H3;1H3,(H,3,4)
• InChIKey: YUGHDIOCRMTJCO-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 151.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.95
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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;oxan-2-yl 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;oxan-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate (CID 161073621) is acetic acid;cyclohexyl 2,2-dimethylbutanoate;oxan-2-yl 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;oxan-2-yl 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;oxan-2-yl 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.CCC(C)(C)C(=O)OC1CCCCO1.

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

The InChIKey is YUGHDIOCRMTJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4.C12H22O2.C11H20O3.C2H4O2/c1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;1-4-12(2,3)11(13)14-10-8-6-5-7-9-10;1-4-11(2,3)10(12)14-9-7-5-6-8-13-9;1-2(3)4/h7-11H,4-6H2,1-3H3;10H,4-9H2,1-3H3;9H,4-8H2,1-3H3;1H3,(H,3,4).

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

acetic acid;cyclohexyl 2,2-dimethylbutanoate;oxan-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate has a molecular weight of 710.95 g/mol, XLogP of 7.80, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;cyclohexyl 2,2-dimethylbutanoate;oxan-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 161073621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).