2,2-dimethylbutanoic acid;(1-ethylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate

C34H56O8 — CID 91429891

About 2,2-dimethylbutanoic acid;(1-ethylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate

2,2-dimethylbutanoic acid;(1-ethylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate (PubChem CID 91429891) has the molecular formula C34H56O8 and a molecular weight of 592.81 g/mol. Its IUPAC name is 2,2-dimethylbutanoic acid;(1-ethylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: 2,2-dimethylbutanoic acid;(1-ethylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
• PubChem CID: 91429891
• Molecular Formula: C34H56O8
• Molecular Weight: 592.81 g/mol
• Exact Mass: 592.40
• IUPAC Name: 2,2-dimethylbutanoic acid;(1-ethylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC1(OC(=O)C(C)(C)CC)C=CCCC1
• InChI: InChI=1S/C14H20O4.C14H24O2.C6H12O2/c1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;1-5-13(3,4)12(15)16-14(6-2)10-8-7-9-11-14;1-4-6(2,3)5(7)8/h7-11H,4-6H2,1-3H3;8,10H,5-7,9,11H2,1-4H3;4H2,1-3H3,(H,7,8)
• InChIKey: ULXVETCTXFTVMB-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 116.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.81
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2,2-dimethylbutanoic acid;(1-ethylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate (CID 91429891) is 2,2-dimethylbutanoic acid;(1-ethylcyclohex-2-en-1-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 2,2-dimethylbutanoic acid;(1-ethylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate?

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

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

The InChIKey is ULXVETCTXFTVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4.C14H24O2.C6H12O2/c1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;1-5-13(3,4)12(15)16-14(6-2)10-8-7-9-11-14;1-4-6(2,3)5(7)8/h7-11H,4-6H2,1-3H3;8,10H,5-7,9,11H2,1-4H3;4H2,1-3H3,(H,7,8).

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

2,2-dimethylbutanoic acid;(1-ethylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate has a molecular weight of 592.81 g/mol, XLogP of 7.28, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylbutanoic acid;(1-ethylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 91429891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).