4-hydroxy-2-[(2E,6E,10E)-3,7,11,15-tetramethyl(113C)hexadeca-2,6,10,14-tetraenyl](13C)benzoic acid

C27H38O3 — CID 11338875

About 4-hydroxy-2-[(2E,6E,10E)-3,7,11,15-tetramethyl(113C)hexadeca-2,6,10,14-tetraenyl](13C)benzoic acid

4-hydroxy-2-[(2E,6E,10E)-3,7,11,15-tetramethyl(113C)hexadeca-2,6,10,14-tetraenyl](13C)benzoic acid (PubChem CID 11338875) has the molecular formula C27H38O3 and a molecular weight of 411.59 g/mol. Its IUPAC name is 4-hydroxy-2-[(2E,6E,10E)-3,7,11,15-tetramethyl(113C)hexadeca-2,6,10,14-tetraenyl](13C)benzoic acid.

Molecular Properties

• Compound Name: 4-hydroxy-2-[(2E,6E,10E)-3,7,11,15-tetramethyl(113C)hexadeca-2,6,10,14-tetraenyl](13C)benzoic acid
• PubChem CID: 11338875
• Molecular Formula: C27H38O3
• Molecular Weight: 411.59 g/mol
• Exact Mass: 411.29
• IUPAC Name: 4-hydroxy-2-[(2E,6E,10E)-3,7,11,15-tetramethyl(113C)hexadeca-2,6,10,14-tetraenyl](13C)benzoic acid
• SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/[13CH2]c1cc(O)ccc1C(=O)O
• InChI: InChI=1S/C27H38O3/c1-20(2)9-6-10-21(3)11-7-12-22(4)13-8-14-23(5)15-16-24-19-25(28)17-18-26(24)27(29)30/h9,11,13,15,17-19,28H,6-8,10,12,14,16H2,1-5H3,(H,29,30)/b21-11+,22-13+,23-15+/i16+1
• InChIKey: DJPIIDJRONYDDU-YYAGAOBZSA-N
• XLogP: 7.78
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.59
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-[(2E,6E,10E)-3,7,11,15-tetramethyl(113C)hexadeca-2,6,10,14-tetraenyl](13C)benzoic acid?

The IUPAC name of 4-hydroxy-2-[(2E,6E,10E)-3,7,11,15-tetramethyl(113C)hexadeca-2,6,10,14-tetraenyl](13C)benzoic acid (CID 11338875) is 4-hydroxy-2-[(2E,6E,10E)-3,7,11,15-tetramethyl(113C)hexadeca-2,6,10,14-tetraenyl](13C)benzoic acid.

What is the SMILES notation for 4-hydroxy-2-[(2E,6E,10E)-3,7,11,15-tetramethyl(113C)hexadeca-2,6,10,14-tetraenyl](13C)benzoic acid?

The canonical SMILES for 4-hydroxy-2-[(2E,6E,10E)-3,7,11,15-tetramethyl(113C)hexadeca-2,6,10,14-tetraenyl](13C)benzoic acid is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/[13CH2]c1cc(O)ccc1C(=O)O.

What is the InChIKey of 4-hydroxy-2-[(2E,6E,10E)-3,7,11,15-tetramethyl(113C)hexadeca-2,6,10,14-tetraenyl](13C)benzoic acid?

The InChIKey is DJPIIDJRONYDDU-YYAGAOBZSA-N. The full InChI is InChI=1S/C27H38O3/c1-20(2)9-6-10-21(3)11-7-12-22(4)13-8-14-23(5)15-16-24-19-25(28)17-18-26(24)27(29)30/h9,11,13,15,17-19,28H,6-8,10,12,14,16H2,1-5H3,(H,29,30)/b21-11+,22-13+,23-15+/i16+1.

What are the key properties of 4-hydroxy-2-[(2E,6E,10E)-3,7,11,15-tetramethyl(113C)hexadeca-2,6,10,14-tetraenyl](13C)benzoic acid?

4-hydroxy-2-[(2E,6E,10E)-3,7,11,15-tetramethyl(113C)hexadeca-2,6,10,14-tetraenyl](13C)benzoic acid has a molecular weight of 411.59 g/mol, XLogP of 7.78, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-2-[(2E,6E,10E)-3,7,11,15-tetramethyl(113C)hexadeca-2,6,10,14-tetraenyl](13C)benzoic acid is sourced from PubChem (CID 11338875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).