2-[3-[13-(3-hydroxy-4-methyl-5-oxofuran-2-ylidene)-4,8,12-trimethyltrideca-3,7-dienyl]-5-oxo-2H-pyrrol-1-yl]acetic acid

C27H37NO6 — CID 163108108

About 2-[3-[13-(3-hydroxy-4-methyl-5-oxofuran-2-ylidene)-4,8,12-trimethyltrideca-3,7-dienyl]-5-oxo-2H-pyrrol-1-yl]acetic acid

2-[3-[13-(3-hydroxy-4-methyl-5-oxofuran-2-ylidene)-4,8,12-trimethyltrideca-3,7-dienyl]-5-oxo-2H-pyrrol-1-yl]acetic acid (PubChem CID 163108108) has the molecular formula C27H37NO6 and a molecular weight of 471.59 g/mol. Its IUPAC name is 2-[3-[13-(3-hydroxy-4-methyl-5-oxofuran-2-ylidene)-4,8,12-trimethyltrideca-3,7-dienyl]-5-oxo-2H-pyrrol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[13-(3-hydroxy-4-methyl-5-oxofuran-2-ylidene)-4,8,12-trimethyltrideca-3,7-dienyl]-5-oxo-2H-pyrrol-1-yl]acetic acid
• PubChem CID: 163108108
• Molecular Formula: C27H37NO6
• Molecular Weight: 471.59 g/mol
• Exact Mass: 471.26
• IUPAC Name: 2-[3-[13-(3-hydroxy-4-methyl-5-oxofuran-2-ylidene)-4,8,12-trimethyltrideca-3,7-dienyl]-5-oxo-2H-pyrrol-1-yl]acetic acid
• SMILES: CC(=CCCC1=CC(=O)N(CC(=O)O)C1)CCC=C(C)CCCC(C)C=C1OC(=O)C(C)=C1O
• InChI: InChI=1S/C27H37NO6/c1-18(10-6-12-20(3)14-23-26(32)21(4)27(33)34-23)8-5-9-19(2)11-7-13-22-15-24(29)28(16-22)17-25(30)31/h8,11,14-15,20,32H,5-7,9-10,12-13,16-17H2,1-4H3,(H,30,31)
• InChIKey: DBILSSFZVOXFOZ-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 104.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.59
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[13-(3-hydroxy-4-methyl-5-oxofuran-2-ylidene)-4,8,12-trimethyltrideca-3,7-dienyl]-5-oxo-2H-pyrrol-1-yl]acetic acid?

The IUPAC name of 2-[3-[13-(3-hydroxy-4-methyl-5-oxofuran-2-ylidene)-4,8,12-trimethyltrideca-3,7-dienyl]-5-oxo-2H-pyrrol-1-yl]acetic acid (CID 163108108) is 2-[3-[13-(3-hydroxy-4-methyl-5-oxofuran-2-ylidene)-4,8,12-trimethyltrideca-3,7-dienyl]-5-oxo-2H-pyrrol-1-yl]acetic acid.

What is the SMILES notation for 2-[3-[13-(3-hydroxy-4-methyl-5-oxofuran-2-ylidene)-4,8,12-trimethyltrideca-3,7-dienyl]-5-oxo-2H-pyrrol-1-yl]acetic acid?

The canonical SMILES for 2-[3-[13-(3-hydroxy-4-methyl-5-oxofuran-2-ylidene)-4,8,12-trimethyltrideca-3,7-dienyl]-5-oxo-2H-pyrrol-1-yl]acetic acid is CC(=CCCC1=CC(=O)N(CC(=O)O)C1)CCC=C(C)CCCC(C)C=C1OC(=O)C(C)=C1O.

What is the InChIKey of 2-[3-[13-(3-hydroxy-4-methyl-5-oxofuran-2-ylidene)-4,8,12-trimethyltrideca-3,7-dienyl]-5-oxo-2H-pyrrol-1-yl]acetic acid?

The InChIKey is DBILSSFZVOXFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO6/c1-18(10-6-12-20(3)14-23-26(32)21(4)27(33)34-23)8-5-9-19(2)11-7-13-22-15-24(29)28(16-22)17-25(30)31/h8,11,14-15,20,32H,5-7,9-10,12-13,16-17H2,1-4H3,(H,30,31).

What are the key properties of 2-[3-[13-(3-hydroxy-4-methyl-5-oxofuran-2-ylidene)-4,8,12-trimethyltrideca-3,7-dienyl]-5-oxo-2H-pyrrol-1-yl]acetic acid?

2-[3-[13-(3-hydroxy-4-methyl-5-oxofuran-2-ylidene)-4,8,12-trimethyltrideca-3,7-dienyl]-5-oxo-2H-pyrrol-1-yl]acetic acid has a molecular weight of 471.59 g/mol, XLogP of 5.37, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[13-(3-hydroxy-4-methyl-5-oxofuran-2-ylidene)-4,8,12-trimethyltrideca-3,7-dienyl]-5-oxo-2H-pyrrol-1-yl]acetic acid is sourced from PubChem (CID 163108108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).