3,5-dihydroxy-4,6,6-tris(3-methylbutyl)-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]cyclohexa-2,4-dien-1-one

C31H43F3O4 — CID 66691431

About 3,5-dihydroxy-4,6,6-tris(3-methylbutyl)-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]cyclohexa-2,4-dien-1-one

3,5-dihydroxy-4,6,6-tris(3-methylbutyl)-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]cyclohexa-2,4-dien-1-one (PubChem CID 66691431) has the molecular formula C31H43F3O4 and a molecular weight of 536.68 g/mol. Its IUPAC name is 3,5-dihydroxy-4,6,6-tris(3-methylbutyl)-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]cyclohexa-2,4-dien-1-one.

Molecular Properties

• Compound Name: 3,5-dihydroxy-4,6,6-tris(3-methylbutyl)-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]cyclohexa-2,4-dien-1-one
• PubChem CID: 66691431
• Molecular Formula: C31H43F3O4
• Molecular Weight: 536.68 g/mol
• Exact Mass: 536.31
• IUPAC Name: 3,5-dihydroxy-4,6,6-tris(3-methylbutyl)-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]cyclohexa-2,4-dien-1-one
• SMILES: CC(C)CCC1=C(O)C(CCC(C)C)(CCC(C)C)C(=O)C(C(=O)CCc2ccc(C(F)(F)F)cc2)=C1O
• InChI: InChI=1S/C31H43F3O4/c1-19(2)7-13-24-27(36)26(25(35)14-10-22-8-11-23(12-9-22)31(32,33)34)29(38)30(28(24)37,17-15-20(3)4)18-16-21(5)6/h8-9,11-12,19-21,36-37H,7,10,13-18H2,1-6H3
• InChIKey: QIKBWEPWIZQIPO-UHFFFAOYSA-N
• XLogP: 8.71
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.68
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,5-dihydroxy-4,6,6-tris(3-methylbutyl)-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]cyclohexa-2,4-dien-1-one?

The IUPAC name of 3,5-dihydroxy-4,6,6-tris(3-methylbutyl)-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]cyclohexa-2,4-dien-1-one (CID 66691431) is 3,5-dihydroxy-4,6,6-tris(3-methylbutyl)-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]cyclohexa-2,4-dien-1-one.

What is the SMILES notation for 3,5-dihydroxy-4,6,6-tris(3-methylbutyl)-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]cyclohexa-2,4-dien-1-one?

The canonical SMILES for 3,5-dihydroxy-4,6,6-tris(3-methylbutyl)-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]cyclohexa-2,4-dien-1-one is CC(C)CCC1=C(O)C(CCC(C)C)(CCC(C)C)C(=O)C(C(=O)CCc2ccc(C(F)(F)F)cc2)=C1O.

What is the InChIKey of 3,5-dihydroxy-4,6,6-tris(3-methylbutyl)-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]cyclohexa-2,4-dien-1-one?

The InChIKey is QIKBWEPWIZQIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43F3O4/c1-19(2)7-13-24-27(36)26(25(35)14-10-22-8-11-23(12-9-22)31(32,33)34)29(38)30(28(24)37,17-15-20(3)4)18-16-21(5)6/h8-9,11-12,19-21,36-37H,7,10,13-18H2,1-6H3.

What are the key properties of 3,5-dihydroxy-4,6,6-tris(3-methylbutyl)-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]cyclohexa-2,4-dien-1-one?

3,5-dihydroxy-4,6,6-tris(3-methylbutyl)-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]cyclohexa-2,4-dien-1-one has a molecular weight of 536.68 g/mol, XLogP of 8.71, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dihydroxy-4,6,6-tris(3-methylbutyl)-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 66691431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).