10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-pentyldecanoic acid

C31H44O5 — CID 23537843

About 10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-pentyldecanoic acid

10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-pentyldecanoic acid (PubChem CID 23537843) has the molecular formula C31H44O5 and a molecular weight of 496.69 g/mol. Its IUPAC name is 10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-pentyldecanoic acid.

Molecular Properties

• Compound Name: 10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-pentyldecanoic acid
• PubChem CID: 23537843
• Molecular Formula: C31H44O5
• Molecular Weight: 496.69 g/mol
• Exact Mass: 496.32
• IUPAC Name: 10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-pentyldecanoic acid
• SMILES: CCCCCC(CCCCCCCCC1c2ccc(O)cc2OCC1(C)c1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C31H44O5/c1-3-4-9-12-23(30(34)35)13-10-7-5-6-8-11-14-28-27-20-19-26(33)21-29(27)36-22-31(28,2)24-15-17-25(32)18-16-24/h15-21,23,28,32-33H,3-14,22H2,1-2H3,(H,34,35)
• InChIKey: AVXMOFTZNYUOEX-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 86.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.69
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-pentyldecanoic acid?

The IUPAC name of 10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-pentyldecanoic acid (CID 23537843) is 10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-pentyldecanoic acid.

What is the SMILES notation for 10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-pentyldecanoic acid?

The canonical SMILES for 10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-pentyldecanoic acid is CCCCCC(CCCCCCCCC1c2ccc(O)cc2OCC1(C)c1ccc(O)cc1)C(=O)O.

What is the InChIKey of 10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-pentyldecanoic acid?

The InChIKey is AVXMOFTZNYUOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44O5/c1-3-4-9-12-23(30(34)35)13-10-7-5-6-8-11-14-28-27-20-19-26(33)21-29(27)36-22-31(28,2)24-15-17-25(32)18-16-24/h15-21,23,28,32-33H,3-14,22H2,1-2H3,(H,34,35).

What are the key properties of 10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-pentyldecanoic acid?

10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-pentyldecanoic acid has a molecular weight of 496.69 g/mol, XLogP of 7.93, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-pentyldecanoic acid is sourced from PubChem (CID 23537843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).