5-(2-acetyloxy-2-ethoxyethoxy)carbonyl-2-methylhexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid

C47H78O9 — CID 67601247

About 5-(2-acetyloxy-2-ethoxyethoxy)carbonyl-2-methylhexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid

5-(2-acetyloxy-2-ethoxyethoxy)carbonyl-2-methylhexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid (PubChem CID 67601247) has the molecular formula C47H78O9 and a molecular weight of 787.13 g/mol. Its IUPAC name is 5-(2-acetyloxy-2-ethoxyethoxy)carbonyl-2-methylhexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid.

Molecular Properties

• Compound Name: 5-(2-acetyloxy-2-ethoxyethoxy)carbonyl-2-methylhexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid
• PubChem CID: 67601247
• Molecular Formula: C47H78O9
• Molecular Weight: 787.13 g/mol
• Exact Mass: 786.56
• IUPAC Name: 5-(2-acetyloxy-2-ethoxyethoxy)carbonyl-2-methylhexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid
• SMILES: C=C(CC=C(C)C(=O)O)C(=O)OCC(OCC)OC(C)=O.O=C(O)C(=C(C1CCCCCCCCC1)C1CCCCCCCCC1)C1CCCCCCCCC1
• InChI: InChI=1S/C33H58O2.C14H20O7/c34-33(35)32(30-26-20-14-8-3-9-15-21-27-30)31(28-22-16-10-4-1-5-11-17-23-28)29-24-18-12-6-2-7-13-19-25-29;1-5-19-12(21-11(4)15)8-20-14(18)10(3)7-6-9(2)13(16)17/h28-30H,1-27H2,(H,34,35);6,12H,3,5,7-8H2,1-2,4H3,(H,16,17)
• InChIKey: DLEUTNKYDQKWLV-UHFFFAOYSA-N
• XLogP: 12.22
• TPSA: 136.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.13
LogP ≤ 5	12.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(2-acetyloxy-2-ethoxyethoxy)carbonyl-2-methylhexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid?

The IUPAC name of 5-(2-acetyloxy-2-ethoxyethoxy)carbonyl-2-methylhexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid (CID 67601247) is 5-(2-acetyloxy-2-ethoxyethoxy)carbonyl-2-methylhexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid.

What is the SMILES notation for 5-(2-acetyloxy-2-ethoxyethoxy)carbonyl-2-methylhexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid?

The canonical SMILES for 5-(2-acetyloxy-2-ethoxyethoxy)carbonyl-2-methylhexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid is C=C(CC=C(C)C(=O)O)C(=O)OCC(OCC)OC(C)=O.O=C(O)C(=C(C1CCCCCCCCC1)C1CCCCCCCCC1)C1CCCCCCCCC1.

What is the InChIKey of 5-(2-acetyloxy-2-ethoxyethoxy)carbonyl-2-methylhexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid?

The InChIKey is DLEUTNKYDQKWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H58O2.C14H20O7/c34-33(35)32(30-26-20-14-8-3-9-15-21-27-30)31(28-22-16-10-4-1-5-11-17-23-28)29-24-18-12-6-2-7-13-19-25-29;1-5-19-12(21-11(4)15)8-20-14(18)10(3)7-6-9(2)13(16)17/h28-30H,1-27H2,(H,34,35);6,12H,3,5,7-8H2,1-2,4H3,(H,16,17).

What are the key properties of 5-(2-acetyloxy-2-ethoxyethoxy)carbonyl-2-methylhexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid?

5-(2-acetyloxy-2-ethoxyethoxy)carbonyl-2-methylhexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid has a molecular weight of 787.13 g/mol, XLogP of 12.22, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-acetyloxy-2-ethoxyethoxy)carbonyl-2-methylhexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid is sourced from PubChem (CID 67601247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).