2-hydroxy-1-[4-[12-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]dodecoxymethyl]phenyl]-2-methylpropan-1-one

C34H50O6 — CID 68739413

About 2-hydroxy-1-[4-[12-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]dodecoxymethyl]phenyl]-2-methylpropan-1-one

2-hydroxy-1-[4-[12-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]dodecoxymethyl]phenyl]-2-methylpropan-1-one (PubChem CID 68739413) has the molecular formula C34H50O6 and a molecular weight of 554.77 g/mol. Its IUPAC name is 2-hydroxy-1-[4-[12-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]dodecoxymethyl]phenyl]-2-methylpropan-1-one.

Molecular Properties

• Compound Name: 2-hydroxy-1-[4-[12-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]dodecoxymethyl]phenyl]-2-methylpropan-1-one
• PubChem CID: 68739413
• Molecular Formula: C34H50O6
• Molecular Weight: 554.77 g/mol
• Exact Mass: 554.36
• IUPAC Name: 2-hydroxy-1-[4-[12-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]dodecoxymethyl]phenyl]-2-methylpropan-1-one
• SMILES: CC(C)(O)C(=O)c1ccc(COCCCCCCCCCCCCOCc2ccc(C(=O)C(C)(C)O)cc2)cc1
• InChI: InChI=1S/C34H50O6/c1-33(2,37)31(35)29-19-15-27(16-20-29)25-39-23-13-11-9-7-5-6-8-10-12-14-24-40-26-28-17-21-30(22-18-28)32(36)34(3,4)38/h15-22,37-38H,5-14,23-26H2,1-4H3
• InChIKey: UVZGEZXLRIHWCM-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.77
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[4-[12-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]dodecoxymethyl]phenyl]-2-methylpropan-1-one?

The IUPAC name of 2-hydroxy-1-[4-[12-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]dodecoxymethyl]phenyl]-2-methylpropan-1-one (CID 68739413) is 2-hydroxy-1-[4-[12-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]dodecoxymethyl]phenyl]-2-methylpropan-1-one.

What is the SMILES notation for 2-hydroxy-1-[4-[12-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]dodecoxymethyl]phenyl]-2-methylpropan-1-one?

The canonical SMILES for 2-hydroxy-1-[4-[12-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]dodecoxymethyl]phenyl]-2-methylpropan-1-one is CC(C)(O)C(=O)c1ccc(COCCCCCCCCCCCCOCc2ccc(C(=O)C(C)(C)O)cc2)cc1.

What is the InChIKey of 2-hydroxy-1-[4-[12-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]dodecoxymethyl]phenyl]-2-methylpropan-1-one?

The InChIKey is UVZGEZXLRIHWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50O6/c1-33(2,37)31(35)29-19-15-27(16-20-29)25-39-23-13-11-9-7-5-6-8-10-12-14-24-40-26-28-17-21-30(22-18-28)32(36)34(3,4)38/h15-22,37-38H,5-14,23-26H2,1-4H3.

What are the key properties of 2-hydroxy-1-[4-[12-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]dodecoxymethyl]phenyl]-2-methylpropan-1-one?

2-hydroxy-1-[4-[12-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]dodecoxymethyl]phenyl]-2-methylpropan-1-one has a molecular weight of 554.77 g/mol, XLogP of 7.23, 21 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-1-[4-[12-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]dodecoxymethyl]phenyl]-2-methylpropan-1-one is sourced from PubChem (CID 68739413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).