(2E,6E,10E,14Z)-1-(2,5-dihydroxy-3-methylphenyl)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-5-one

C27H38O4 — CID 10093983

About (2E,6E,10E,14Z)-1-(2,5-dihydroxy-3-methylphenyl)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-5-one

(2E,6E,10E,14Z)-1-(2,5-dihydroxy-3-methylphenyl)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-5-one (PubChem CID 10093983) has the molecular formula C27H38O4 and a molecular weight of 426.60 g/mol. Its IUPAC name is (2E,6E,10E,14Z)-1-(2,5-dihydroxy-3-methylphenyl)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-5-one.

Molecular Properties

• Compound Name: (2E,6E,10E,14Z)-1-(2,5-dihydroxy-3-methylphenyl)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-5-one
• PubChem CID: 10093983
• Molecular Formula: C27H38O4
• Molecular Weight: 426.60 g/mol
• Exact Mass: 426.28
• IUPAC Name: (2E,6E,10E,14Z)-1-(2,5-dihydroxy-3-methylphenyl)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-5-one
• SMILES: C/C(=C/CC/C(C)=C/CC/C(C)=C/C(=O)C/C(C)=C/Cc1cc(O)cc(C)c1O)CO
• InChI: InChI=1S/C27H38O4/c1-19(9-7-11-22(4)18-28)8-6-10-20(2)14-25(29)15-21(3)12-13-24-17-26(30)16-23(5)27(24)31/h8,11-12,14,16-17,28,30-31H,6-7,9-10,13,15,18H2,1-5H3/b19-8+,20-14+,21-12+,22-11-
• InChIKey: AUMNDJSQPDHCKI-XTMKDLMASA-N
• XLogP: 6.25
• TPSA: 77.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.60
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,6E,10E,14Z)-1-(2,5-dihydroxy-3-methylphenyl)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-5-one?

The IUPAC name of (2E,6E,10E,14Z)-1-(2,5-dihydroxy-3-methylphenyl)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-5-one (CID 10093983) is (2E,6E,10E,14Z)-1-(2,5-dihydroxy-3-methylphenyl)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-5-one.

What is the SMILES notation for (2E,6E,10E,14Z)-1-(2,5-dihydroxy-3-methylphenyl)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-5-one?

The canonical SMILES for (2E,6E,10E,14Z)-1-(2,5-dihydroxy-3-methylphenyl)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-5-one is C/C(=C/CC/C(C)=C/CC/C(C)=C/C(=O)C/C(C)=C/Cc1cc(O)cc(C)c1O)CO.

What is the InChIKey of (2E,6E,10E,14Z)-1-(2,5-dihydroxy-3-methylphenyl)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-5-one?

The InChIKey is AUMNDJSQPDHCKI-XTMKDLMASA-N. The full InChI is InChI=1S/C27H38O4/c1-19(9-7-11-22(4)18-28)8-6-10-20(2)14-25(29)15-21(3)12-13-24-17-26(30)16-23(5)27(24)31/h8,11-12,14,16-17,28,30-31H,6-7,9-10,13,15,18H2,1-5H3/b19-8+,20-14+,21-12+,22-11-.

What are the key properties of (2E,6E,10E,14Z)-1-(2,5-dihydroxy-3-methylphenyl)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-5-one?

(2E,6E,10E,14Z)-1-(2,5-dihydroxy-3-methylphenyl)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-5-one has a molecular weight of 426.60 g/mol, XLogP of 6.25, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,6E,10E,14Z)-1-(2,5-dihydroxy-3-methylphenyl)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-5-one is sourced from PubChem (CID 10093983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).