(4S)-5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-hydroxypentanoic acid

C31H42O5 — CID 57432991

About (4S)-5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-hydroxypentanoic acid

(4S)-5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-hydroxypentanoic acid (PubChem CID 57432991) has the molecular formula C31H42O5 and a molecular weight of 494.67 g/mol. Its IUPAC name is (4S)-5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-hydroxypentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-hydroxypentanoic acid
• PubChem CID: 57432991
• Molecular Formula: C31H42O5
• Molecular Weight: 494.67 g/mol
• Exact Mass: 494.30
• IUPAC Name: (4S)-5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-hydroxypentanoic acid
• SMILES: CCC(O)(C#Cc1ccc(C(CC)(CC)c2ccc(OC[C@@H](O)CCC(=O)O)c(C)c2)cc1C)CC
• InChI: InChI=1S/C31H42O5/c1-7-30(35,8-2)18-17-24-11-12-25(19-22(24)5)31(9-3,10-4)26-13-15-28(23(6)20-26)36-21-27(32)14-16-29(33)34/h11-13,15,19-20,27,32,35H,7-10,14,16,21H2,1-6H3,(H,33,34)/t27-/m0/s1
• InChIKey: KYDLKLZQQBGVFP-MHZLTWQESA-N
• XLogP: 5.92
• TPSA: 86.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.67
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-hydroxypentanoic acid?

The IUPAC name of (4S)-5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-hydroxypentanoic acid (CID 57432991) is (4S)-5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-hydroxypentanoic acid.

What is the SMILES notation for (4S)-5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-hydroxypentanoic acid?

The canonical SMILES for (4S)-5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-hydroxypentanoic acid is CCC(O)(C#Cc1ccc(C(CC)(CC)c2ccc(OC[C@@H](O)CCC(=O)O)c(C)c2)cc1C)CC.

What is the InChIKey of (4S)-5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-hydroxypentanoic acid?

The InChIKey is KYDLKLZQQBGVFP-MHZLTWQESA-N. The full InChI is InChI=1S/C31H42O5/c1-7-30(35,8-2)18-17-24-11-12-25(19-22(24)5)31(9-3,10-4)26-13-15-28(23(6)20-26)36-21-27(32)14-16-29(33)34/h11-13,15,19-20,27,32,35H,7-10,14,16,21H2,1-6H3,(H,33,34)/t27-/m0/s1.

What are the key properties of (4S)-5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-hydroxypentanoic acid?

(4S)-5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-hydroxypentanoic acid has a molecular weight of 494.67 g/mol, XLogP of 5.92, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-hydroxypentanoic acid is sourced from PubChem (CID 57432991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).