4-(3-dodecoxy-3-oxoprop-1-en-2-yl)-2,6-dimethylhepta-2,5-dienedioic acid

C24H38O6 — CID 87669442

About 4-(3-dodecoxy-3-oxoprop-1-en-2-yl)-2,6-dimethylhepta-2,5-dienedioic acid

4-(3-dodecoxy-3-oxoprop-1-en-2-yl)-2,6-dimethylhepta-2,5-dienedioic acid (PubChem CID 87669442) has the molecular formula C24H38O6 and a molecular weight of 422.56 g/mol. Its IUPAC name is 4-(3-dodecoxy-3-oxoprop-1-en-2-yl)-2,6-dimethylhepta-2,5-dienedioic acid.

Molecular Properties

• Compound Name: 4-(3-dodecoxy-3-oxoprop-1-en-2-yl)-2,6-dimethylhepta-2,5-dienedioic acid
• PubChem CID: 87669442
• Molecular Formula: C24H38O6
• Molecular Weight: 422.56 g/mol
• Exact Mass: 422.27
• IUPAC Name: 4-(3-dodecoxy-3-oxoprop-1-en-2-yl)-2,6-dimethylhepta-2,5-dienedioic acid
• SMILES: C=C(C(=O)OCCCCCCCCCCCC)C(C=C(C)C(=O)O)C=C(C)C(=O)O
• InChI: InChI=1S/C24H38O6/c1-5-6-7-8-9-10-11-12-13-14-15-30-24(29)20(4)21(16-18(2)22(25)26)17-19(3)23(27)28/h16-17,21H,4-15H2,1-3H3,(H,25,26)(H,27,28)
• InChIKey: LBMLOZYYNGWAGL-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 100.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.56
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3-dodecoxy-3-oxoprop-1-en-2-yl)-2,6-dimethylhepta-2,5-dienedioic acid?

The IUPAC name of 4-(3-dodecoxy-3-oxoprop-1-en-2-yl)-2,6-dimethylhepta-2,5-dienedioic acid (CID 87669442) is 4-(3-dodecoxy-3-oxoprop-1-en-2-yl)-2,6-dimethylhepta-2,5-dienedioic acid.

What is the SMILES notation for 4-(3-dodecoxy-3-oxoprop-1-en-2-yl)-2,6-dimethylhepta-2,5-dienedioic acid?

The canonical SMILES for 4-(3-dodecoxy-3-oxoprop-1-en-2-yl)-2,6-dimethylhepta-2,5-dienedioic acid is C=C(C(=O)OCCCCCCCCCCCC)C(C=C(C)C(=O)O)C=C(C)C(=O)O.

What is the InChIKey of 4-(3-dodecoxy-3-oxoprop-1-en-2-yl)-2,6-dimethylhepta-2,5-dienedioic acid?

The InChIKey is LBMLOZYYNGWAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O6/c1-5-6-7-8-9-10-11-12-13-14-15-30-24(29)20(4)21(16-18(2)22(25)26)17-19(3)23(27)28/h16-17,21H,4-15H2,1-3H3,(H,25,26)(H,27,28).

What are the key properties of 4-(3-dodecoxy-3-oxoprop-1-en-2-yl)-2,6-dimethylhepta-2,5-dienedioic acid?

4-(3-dodecoxy-3-oxoprop-1-en-2-yl)-2,6-dimethylhepta-2,5-dienedioic acid has a molecular weight of 422.56 g/mol, XLogP of 5.68, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-dodecoxy-3-oxoprop-1-en-2-yl)-2,6-dimethylhepta-2,5-dienedioic acid is sourced from PubChem (CID 87669442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).