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

C49H82O9 — CID 67601363

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

5-(2-butanoyloxy-2-ethoxyethoxy)carbonyl-2-methylhexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid (PubChem CID 67601363) has the molecular formula C49H82O9 and a molecular weight of 815.19 g/mol. Its IUPAC name is 5-(2-butanoyloxy-2-ethoxyethoxy)carbonyl-2-methylhexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid.

Molecular Properties

• Compound Name: 5-(2-butanoyloxy-2-ethoxyethoxy)carbonyl-2-methylhexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid
• PubChem CID: 67601363
• Molecular Formula: C49H82O9
• Molecular Weight: 815.19 g/mol
• Exact Mass: 814.60
• IUPAC Name: 5-(2-butanoyloxy-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(=O)CCC.O=C(O)C(=C(C1CCCCCCCCC1)C1CCCCCCCCC1)C1CCCCCCCCC1
• InChI: InChI=1S/C33H58O2.C16H24O7/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;1-5-7-13(17)23-14(21-6-2)10-22-16(20)12(4)9-8-11(3)15(18)19/h28-30H,1-27H2,(H,34,35);8,14H,4-7,9-10H2,1-3H3,(H,18,19)
• InChIKey: CGSMVJAJLMRTFW-UHFFFAOYSA-N
• XLogP: 13.00
• TPSA: 136.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.19
LogP ≤ 5	13.00
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-butanoyloxy-2-ethoxyethoxy)carbonyl-2-methylhexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid?

The IUPAC name of 5-(2-butanoyloxy-2-ethoxyethoxy)carbonyl-2-methylhexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid (CID 67601363) is 5-(2-butanoyloxy-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-butanoyloxy-2-ethoxyethoxy)carbonyl-2-methylhexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid?

The canonical SMILES for 5-(2-butanoyloxy-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(=O)CCC.O=C(O)C(=C(C1CCCCCCCCC1)C1CCCCCCCCC1)C1CCCCCCCCC1.

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

The InChIKey is CGSMVJAJLMRTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H58O2.C16H24O7/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;1-5-7-13(17)23-14(21-6-2)10-22-16(20)12(4)9-8-11(3)15(18)19/h28-30H,1-27H2,(H,34,35);8,14H,4-7,9-10H2,1-3H3,(H,18,19).

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

5-(2-butanoyloxy-2-ethoxyethoxy)carbonyl-2-methylhexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid has a molecular weight of 815.19 g/mol, XLogP of 13.00, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-butanoyloxy-2-ethoxyethoxy)carbonyl-2-methylhexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid is sourced from PubChem (CID 67601363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).