2,9-dimethyl-3-(2-methylidene-4-phenylbut-3-enoyl)oxydec-2-enoic acid;methyl 2-methylprop-2-enoate

C28H38O6 — CID 175366082

About 2,9-dimethyl-3-(2-methylidene-4-phenylbut-3-enoyl)oxydec-2-enoic acid;methyl 2-methylprop-2-enoate

2,9-dimethyl-3-(2-methylidene-4-phenylbut-3-enoyl)oxydec-2-enoic acid;methyl 2-methylprop-2-enoate (PubChem CID 175366082) has the molecular formula C28H38O6 and a molecular weight of 470.61 g/mol. Its IUPAC name is 2,9-dimethyl-3-(2-methylidene-4-phenylbut-3-enoyl)oxydec-2-enoic acid;methyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2,9-dimethyl-3-(2-methylidene-4-phenylbut-3-enoyl)oxydec-2-enoic acid;methyl 2-methylprop-2-enoate
• PubChem CID: 175366082
• Molecular Formula: C28H38O6
• Molecular Weight: 470.61 g/mol
• Exact Mass: 470.27
• IUPAC Name: 2,9-dimethyl-3-(2-methylidene-4-phenylbut-3-enoyl)oxydec-2-enoic acid;methyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OC.C=C(C=Cc1ccccc1)C(=O)OC(CCCCCC(C)C)=C(C)C(=O)O
• InChI: InChI=1S/C23H30O4.C5H8O2/c1-17(2)11-7-5-10-14-21(19(4)22(24)25)27-23(26)18(3)15-16-20-12-8-6-9-13-20;1-4(2)5(6)7-3/h6,8-9,12-13,15-17H,3,5,7,10-11,14H2,1-2,4H3,(H,24,25);1H2,2-3H3
• InChIKey: BFMHJWPNRBXNON-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.61
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,9-dimethyl-3-(2-methylidene-4-phenylbut-3-enoyl)oxydec-2-enoic acid;methyl 2-methylprop-2-enoate?

The IUPAC name of 2,9-dimethyl-3-(2-methylidene-4-phenylbut-3-enoyl)oxydec-2-enoic acid;methyl 2-methylprop-2-enoate (CID 175366082) is 2,9-dimethyl-3-(2-methylidene-4-phenylbut-3-enoyl)oxydec-2-enoic acid;methyl 2-methylprop-2-enoate.

What is the SMILES notation for 2,9-dimethyl-3-(2-methylidene-4-phenylbut-3-enoyl)oxydec-2-enoic acid;methyl 2-methylprop-2-enoate?

The canonical SMILES for 2,9-dimethyl-3-(2-methylidene-4-phenylbut-3-enoyl)oxydec-2-enoic acid;methyl 2-methylprop-2-enoate is C=C(C)C(=O)OC.C=C(C=Cc1ccccc1)C(=O)OC(CCCCCC(C)C)=C(C)C(=O)O.

What is the InChIKey of 2,9-dimethyl-3-(2-methylidene-4-phenylbut-3-enoyl)oxydec-2-enoic acid;methyl 2-methylprop-2-enoate?

The InChIKey is BFMHJWPNRBXNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O4.C5H8O2/c1-17(2)11-7-5-10-14-21(19(4)22(24)25)27-23(26)18(3)15-16-20-12-8-6-9-13-20;1-4(2)5(6)7-3/h6,8-9,12-13,15-17H,3,5,7,10-11,14H2,1-2,4H3,(H,24,25);1H2,2-3H3.

What are the key properties of 2,9-dimethyl-3-(2-methylidene-4-phenylbut-3-enoyl)oxydec-2-enoic acid;methyl 2-methylprop-2-enoate?

2,9-dimethyl-3-(2-methylidene-4-phenylbut-3-enoyl)oxydec-2-enoic acid;methyl 2-methylprop-2-enoate has a molecular weight of 470.61 g/mol, XLogP of 6.50, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,9-dimethyl-3-(2-methylidene-4-phenylbut-3-enoyl)oxydec-2-enoic acid;methyl 2-methylprop-2-enoate is sourced from PubChem (CID 175366082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).