4-[2,6-dimethyl-4-[2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propan-2-ylsulfanyl]phenoxy]-4-oxobutanoic acid

C30H44O4S2 — CID 54308099

About 4-[2,6-dimethyl-4-[2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propan-2-ylsulfanyl]phenoxy]-4-oxobutanoic acid

4-[2,6-dimethyl-4-[2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propan-2-ylsulfanyl]phenoxy]-4-oxobutanoic acid (PubChem CID 54308099) has the molecular formula C30H44O4S2 and a molecular weight of 532.81 g/mol. Its IUPAC name is 4-[2,6-dimethyl-4-[2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propan-2-ylsulfanyl]phenoxy]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[2,6-dimethyl-4-[2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propan-2-ylsulfanyl]phenoxy]-4-oxobutanoic acid
• PubChem CID: 54308099
• Molecular Formula: C30H44O4S2
• Molecular Weight: 532.81 g/mol
• Exact Mass: 532.27
• IUPAC Name: 4-[2,6-dimethyl-4-[2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propan-2-ylsulfanyl]phenoxy]-4-oxobutanoic acid
• SMILES: CC(C)=CCCC(C)=CCCC(C)=CCSC(C)(C)Sc1cc(C)c(OC(=O)CCC(=O)O)c(C)c1
• InChI: InChI=1S/C30H44O4S2/c1-21(2)11-9-12-22(3)13-10-14-23(4)17-18-35-30(7,8)36-26-19-24(5)29(25(6)20-26)34-28(33)16-15-27(31)32/h11,13,17,19-20H,9-10,12,14-16,18H2,1-8H3,(H,31,32)
• InChIKey: SIYLIAOKHARLNR-UHFFFAOYSA-N
• XLogP: 9.05
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.81
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', '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-[2,6-dimethyl-4-[2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propan-2-ylsulfanyl]phenoxy]-4-oxobutanoic acid?

The IUPAC name of 4-[2,6-dimethyl-4-[2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propan-2-ylsulfanyl]phenoxy]-4-oxobutanoic acid (CID 54308099) is 4-[2,6-dimethyl-4-[2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propan-2-ylsulfanyl]phenoxy]-4-oxobutanoic acid.

What is the SMILES notation for 4-[2,6-dimethyl-4-[2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propan-2-ylsulfanyl]phenoxy]-4-oxobutanoic acid?

The canonical SMILES for 4-[2,6-dimethyl-4-[2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propan-2-ylsulfanyl]phenoxy]-4-oxobutanoic acid is CC(C)=CCCC(C)=CCCC(C)=CCSC(C)(C)Sc1cc(C)c(OC(=O)CCC(=O)O)c(C)c1.

What is the InChIKey of 4-[2,6-dimethyl-4-[2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propan-2-ylsulfanyl]phenoxy]-4-oxobutanoic acid?

The InChIKey is SIYLIAOKHARLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44O4S2/c1-21(2)11-9-12-22(3)13-10-14-23(4)17-18-35-30(7,8)36-26-19-24(5)29(25(6)20-26)34-28(33)16-15-27(31)32/h11,13,17,19-20H,9-10,12,14-16,18H2,1-8H3,(H,31,32).

What are the key properties of 4-[2,6-dimethyl-4-[2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propan-2-ylsulfanyl]phenoxy]-4-oxobutanoic acid?

4-[2,6-dimethyl-4-[2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propan-2-ylsulfanyl]phenoxy]-4-oxobutanoic acid has a molecular weight of 532.81 g/mol, XLogP of 9.05, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2,6-dimethyl-4-[2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propan-2-ylsulfanyl]phenoxy]-4-oxobutanoic acid is sourced from PubChem (CID 54308099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).