5-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-7-yl]pentanoic acid

C21H28O4 — CID 164591600

About 5-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-7-yl]pentanoic acid

5-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-7-yl]pentanoic acid (PubChem CID 164591600) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is 5-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-7-yl]pentanoic acid.

Molecular Properties

• Compound Name: 5-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-7-yl]pentanoic acid
• PubChem CID: 164591600
• Molecular Formula: C21H28O4
• Molecular Weight: 344.45 g/mol
• Exact Mass: 344.20
• IUPAC Name: 5-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-7-yl]pentanoic acid
• SMILES: CC(C)=CCCC1(C)C=Cc2c(O)cc(CCCCC(=O)O)cc2O1
• InChI: InChI=1S/C21H28O4/c1-15(2)7-6-11-21(3)12-10-17-18(22)13-16(14-19(17)25-21)8-4-5-9-20(23)24/h7,10,12-14,22H,4-6,8-9,11H2,1-3H3,(H,23,24)
• InChIKey: HLYOJIPXPLTFQR-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	344.45
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-7-yl]pentanoic acid?

The IUPAC name of 5-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-7-yl]pentanoic acid (CID 164591600) is 5-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-7-yl]pentanoic acid.

What is the SMILES notation for 5-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-7-yl]pentanoic acid?

The canonical SMILES for 5-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-7-yl]pentanoic acid is CC(C)=CCCC1(C)C=Cc2c(O)cc(CCCCC(=O)O)cc2O1.

What is the InChIKey of 5-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-7-yl]pentanoic acid?

The InChIKey is HLYOJIPXPLTFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O4/c1-15(2)7-6-11-21(3)12-10-17-18(22)13-16(14-19(17)25-21)8-4-5-9-20(23)24/h7,10,12-14,22H,4-6,8-9,11H2,1-3H3,(H,23,24).

What are the key properties of 5-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-7-yl]pentanoic acid?

5-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-7-yl]pentanoic acid has a molecular weight of 344.45 g/mol, XLogP of 5.10, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-7-yl]pentanoic acid is sourced from PubChem (CID 164591600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).