3-[(2E,6E,9E,11R,14E)-15-carboxy-11-hydroxy-3,7,11-trimethylhexadeca-2,6,9,14-tetraenyl]-4-hydroxybenzoic acid

C27H36O6 — CID 162814226

About 3-[(2E,6E,9E,11R,14E)-15-carboxy-11-hydroxy-3,7,11-trimethylhexadeca-2,6,9,14-tetraenyl]-4-hydroxybenzoic acid

3-[(2E,6E,9E,11R,14E)-15-carboxy-11-hydroxy-3,7,11-trimethylhexadeca-2,6,9,14-tetraenyl]-4-hydroxybenzoic acid (PubChem CID 162814226) has the molecular formula C27H36O6 and a molecular weight of 456.58 g/mol. Its IUPAC name is 3-[(2E,6E,9E,11R,14E)-15-carboxy-11-hydroxy-3,7,11-trimethylhexadeca-2,6,9,14-tetraenyl]-4-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 3-[(2E,6E,9E,11R,14E)-15-carboxy-11-hydroxy-3,7,11-trimethylhexadeca-2,6,9,14-tetraenyl]-4-hydroxybenzoic acid
• PubChem CID: 162814226
• Molecular Formula: C27H36O6
• Molecular Weight: 456.58 g/mol
• Exact Mass: 456.25
• IUPAC Name: 3-[(2E,6E,9E,11R,14E)-15-carboxy-11-hydroxy-3,7,11-trimethylhexadeca-2,6,9,14-tetraenyl]-4-hydroxybenzoic acid
• SMILES: C/C(=C\CC/C(C)=C/Cc1cc(C(=O)O)ccc1O)C/C=C/[C@](C)(O)CC/C=C(\C)C(=O)O
• InChI: InChI=1S/C27H36O6/c1-19(10-6-16-27(4,33)17-7-11-21(3)25(29)30)8-5-9-20(2)12-13-22-18-23(26(31)32)14-15-24(22)28/h6,8,11-12,14-16,18,28,33H,5,7,9-10,13,17H2,1-4H3,(H,29,30)(H,31,32)/b16-6+,19-8+,20-12+,21-11+/t27-/m0/s1
• InChIKey: UXGMHCFLBUEFHI-SRYQCYACSA-N
• XLogP: 5.81
• TPSA: 115.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.58
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2E,6E,9E,11R,14E)-15-carboxy-11-hydroxy-3,7,11-trimethylhexadeca-2,6,9,14-tetraenyl]-4-hydroxybenzoic acid?

The IUPAC name of 3-[(2E,6E,9E,11R,14E)-15-carboxy-11-hydroxy-3,7,11-trimethylhexadeca-2,6,9,14-tetraenyl]-4-hydroxybenzoic acid (CID 162814226) is 3-[(2E,6E,9E,11R,14E)-15-carboxy-11-hydroxy-3,7,11-trimethylhexadeca-2,6,9,14-tetraenyl]-4-hydroxybenzoic acid.

What is the SMILES notation for 3-[(2E,6E,9E,11R,14E)-15-carboxy-11-hydroxy-3,7,11-trimethylhexadeca-2,6,9,14-tetraenyl]-4-hydroxybenzoic acid?

The canonical SMILES for 3-[(2E,6E,9E,11R,14E)-15-carboxy-11-hydroxy-3,7,11-trimethylhexadeca-2,6,9,14-tetraenyl]-4-hydroxybenzoic acid is C/C(=C\CC/C(C)=C/Cc1cc(C(=O)O)ccc1O)C/C=C/[C@](C)(O)CC/C=C(\C)C(=O)O.

What is the InChIKey of 3-[(2E,6E,9E,11R,14E)-15-carboxy-11-hydroxy-3,7,11-trimethylhexadeca-2,6,9,14-tetraenyl]-4-hydroxybenzoic acid?

The InChIKey is UXGMHCFLBUEFHI-SRYQCYACSA-N. The full InChI is InChI=1S/C27H36O6/c1-19(10-6-16-27(4,33)17-7-11-21(3)25(29)30)8-5-9-20(2)12-13-22-18-23(26(31)32)14-15-24(22)28/h6,8,11-12,14-16,18,28,33H,5,7,9-10,13,17H2,1-4H3,(H,29,30)(H,31,32)/b16-6+,19-8+,20-12+,21-11+/t27-/m0/s1.

What are the key properties of 3-[(2E,6E,9E,11R,14E)-15-carboxy-11-hydroxy-3,7,11-trimethylhexadeca-2,6,9,14-tetraenyl]-4-hydroxybenzoic acid?

3-[(2E,6E,9E,11R,14E)-15-carboxy-11-hydroxy-3,7,11-trimethylhexadeca-2,6,9,14-tetraenyl]-4-hydroxybenzoic acid has a molecular weight of 456.58 g/mol, XLogP of 5.81, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E,6E,9E,11R,14E)-15-carboxy-11-hydroxy-3,7,11-trimethylhexadeca-2,6,9,14-tetraenyl]-4-hydroxybenzoic acid is sourced from PubChem (CID 162814226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).