Acetaldehyde;acetic acid;ethanol;propan-2-one;bis(tricyclo[5.2.1.02,6]decane);tricyclo[5.2.1.02,6]dec-2(6)-ene

C₄₃H₇₄O₈ — CID 160735355

About Acetaldehyde;acetic acid;ethanol;propan-2-one;bis(tricyclo[5.2.1.02,6]decane);tricyclo[5.2.1.02,6]dec-2(6)-ene

Acetaldehyde;acetic acid;ethanol;propan-2-one;bis(tricyclo[5.2.1.02,6]decane);tricyclo[5.2.1.02,6]dec-2(6)-ene (PubChem CID 160735355) has the molecular formula C₄₃H₇₄O₈ and a molecular weight of 719.06 g/mol. Its IUPAC name is acetaldehyde;acetic acid;ethanol;propan-2-one;bis(tricyclo[5.2.1.02,6]decane);tricyclo[5.2.1.02,6]dec-2(6)-ene.

Molecular Properties

• Compound Name: Acetaldehyde;acetic acid;ethanol;propan-2-one;bis(tricyclo[5.2.1.02,6]decane);tricyclo[5.2.1.02,6]dec-2(6)-ene
• PubChem CID: 160735355
• Molecular Formula: C₄₃H₇₄O₈
• Molecular Weight: 719.06 g/mol
• Exact Mass: 718.54
• IUPAC Name: acetaldehyde;acetic acid;ethanol;propan-2-one;bis(tricyclo[5.2.1.02,6]decane);tricyclo[5.2.1.02,6]dec-2(6)-ene
• SMILES: C1CC2=C(C1)C1CCC2C1.C1CC2C3CCC(C3)C2C1.C1CC2C3CCC(C3)C2C1.CC(=O)O.CC(=O)O.CC(C)=O.CC=O.CC=O.CCO
• InChI: InChI=1S/2C10H16.C10H14.C3H6O.2C2H4O2.C2H6O.2C2H4O/c3*1-2-9-7-4-5-8(6-7)10(9)3-1;1-3(2)4;2*1-2(3)4;3*1-2-3/h2*7-10H,1-6H2;7-8H,1-6H2;1-2H3;2*1H3,(H,3,4);3H,2H2,1H3;2*2H,1H3
• InChIKey: RMABUAFCLCCALZ-UHFFFAOYSA-N
• XLogP: 9.75
• TPSA: 146.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.06
LogP ≤ 5	9.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Acetaldehyde;acetic acid;ethanol;propan-2-one;bis(tricyclo[5.2.1.02,6]decane);tricyclo[5.2.1.02,6]dec-2(6)-ene?

The IUPAC name of Acetaldehyde;acetic acid;ethanol;propan-2-one;bis(tricyclo[5.2.1.02,6]decane);tricyclo[5.2.1.02,6]dec-2(6)-ene (CID 160735355) is acetaldehyde;acetic acid;ethanol;propan-2-one;bis(tricyclo[5.2.1.02,6]decane);tricyclo[5.2.1.02,6]dec-2(6)-ene.

What is the SMILES notation for Acetaldehyde;acetic acid;ethanol;propan-2-one;bis(tricyclo[5.2.1.02,6]decane);tricyclo[5.2.1.02,6]dec-2(6)-ene?

The canonical SMILES for Acetaldehyde;acetic acid;ethanol;propan-2-one;bis(tricyclo[5.2.1.02,6]decane);tricyclo[5.2.1.02,6]dec-2(6)-ene is C1CC2=C(C1)C1CCC2C1.C1CC2C3CCC(C3)C2C1.C1CC2C3CCC(C3)C2C1.CC(=O)O.CC(=O)O.CC(C)=O.CC=O.CC=O.CCO.

What is the InChIKey of Acetaldehyde;acetic acid;ethanol;propan-2-one;bis(tricyclo[5.2.1.02,6]decane);tricyclo[5.2.1.02,6]dec-2(6)-ene?

The InChIKey is RMABUAFCLCCALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H16.C10H14.C3H6O.2C2H4O2.C2H6O.2C2H4O/c3*1-2-9-7-4-5-8(6-7)10(9)3-1;1-3(2)4;2*1-2(3)4;3*1-2-3/h2*7-10H,1-6H2;7-8H,1-6H2;1-2H3;2*1H3,(H,3,4);3H,2H2,1H3;2*2H,1H3.

What are the key properties of Acetaldehyde;acetic acid;ethanol;propan-2-one;bis(tricyclo[5.2.1.02,6]decane);tricyclo[5.2.1.02,6]dec-2(6)-ene?

Acetaldehyde;acetic acid;ethanol;propan-2-one;bis(tricyclo[5.2.1.02,6]decane);tricyclo[5.2.1.02,6]dec-2(6)-ene has a molecular weight of 719.06 g/mol, XLogP of 9.75, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Acetaldehyde;acetic acid;ethanol;propan-2-one;bis(tricyclo[5.2.1.02,6]decane);tricyclo[5.2.1.02,6]dec-2(6)-ene is sourced from PubChem (CID 160735355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 160735355 — identifiers, structure, computed properties (public domain)

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