4-[3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]-4-oxobutanoic acid

C25H34O5 — CID 165154282

About 4-[3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]-4-oxobutanoic acid

4-[3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]-4-oxobutanoic acid (PubChem CID 165154282) has the molecular formula C25H34O5 and a molecular weight of 414.54 g/mol. Its IUPAC name is 4-[3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]-4-oxobutanoic acid
• PubChem CID: 165154282
• Molecular Formula: C25H34O5
• Molecular Weight: 414.54 g/mol
• Exact Mass: 414.24
• IUPAC Name: 4-[3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]-4-oxobutanoic acid
• SMILES: C=C(C)C1CCC(C)=CC1c1c(O)cc(CCCCC)cc1OC(=O)CCC(=O)O
• InChI: InChI=1S/C25H34O5/c1-5-6-7-8-18-14-21(26)25(20-13-17(4)9-10-19(20)16(2)3)22(15-18)30-24(29)12-11-23(27)28/h13-15,19-20,26H,2,5-12H2,1,3-4H3,(H,27,28)
• InChIKey: UHSMTMBPTXLAQO-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.54
LogP ≤ 5	5.91
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]-4-oxobutanoic acid?

The IUPAC name of 4-[3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]-4-oxobutanoic acid (CID 165154282) is 4-[3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]-4-oxobutanoic acid.

What is the SMILES notation for 4-[3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]-4-oxobutanoic acid?

The canonical SMILES for 4-[3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]-4-oxobutanoic acid is C=C(C)C1CCC(C)=CC1c1c(O)cc(CCCCC)cc1OC(=O)CCC(=O)O.

What is the InChIKey of 4-[3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]-4-oxobutanoic acid?

The InChIKey is UHSMTMBPTXLAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O5/c1-5-6-7-8-18-14-21(26)25(20-13-17(4)9-10-19(20)16(2)3)22(15-18)30-24(29)12-11-23(27)28/h13-15,19-20,26H,2,5-12H2,1,3-4H3,(H,27,28).

What are the key properties of 4-[3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]-4-oxobutanoic acid?

4-[3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]-4-oxobutanoic acid has a molecular weight of 414.54 g/mol, XLogP of 5.91, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]-4-oxobutanoic acid is sourced from PubChem (CID 165154282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).