(E)-10-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-2,2,8-trimethyldec-8-enoic acid

C21H29ClO5 — CID 141335763

About (E)-10-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-2,2,8-trimethyldec-8-enoic acid

(E)-10-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-2,2,8-trimethyldec-8-enoic acid (PubChem CID 141335763) has the molecular formula C21H29ClO5 and a molecular weight of 396.91 g/mol. Its IUPAC name is (E)-10-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-2,2,8-trimethyldec-8-enoic acid.

Molecular Properties

• Compound Name: (E)-10-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-2,2,8-trimethyldec-8-enoic acid
• PubChem CID: 141335763
• Molecular Formula: C21H29ClO5
• Molecular Weight: 396.91 g/mol
• Exact Mass: 396.17
• IUPAC Name: (E)-10-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-2,2,8-trimethyldec-8-enoic acid
• SMILES: C/C(=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O)CCCCCC(C)(C)C(=O)O
• InChI: InChI=1S/C21H29ClO5/c1-13(8-6-5-7-11-21(3,4)20(26)27)9-10-15-18(24)16(12-23)14(2)17(22)19(15)25/h9,12,24-25H,5-8,10-11H2,1-4H3,(H,26,27)/b13-9+
• InChIKey: AQMAGEHQOLZGMV-UKTHLTGXSA-N
• XLogP: 5.42
• TPSA: 94.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.91
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-10-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-2,2,8-trimethyldec-8-enoic acid?

The IUPAC name of (E)-10-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-2,2,8-trimethyldec-8-enoic acid (CID 141335763) is (E)-10-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-2,2,8-trimethyldec-8-enoic acid.

What is the SMILES notation for (E)-10-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-2,2,8-trimethyldec-8-enoic acid?

The canonical SMILES for (E)-10-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-2,2,8-trimethyldec-8-enoic acid is C/C(=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O)CCCCCC(C)(C)C(=O)O.

What is the InChIKey of (E)-10-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-2,2,8-trimethyldec-8-enoic acid?

The InChIKey is AQMAGEHQOLZGMV-UKTHLTGXSA-N. The full InChI is InChI=1S/C21H29ClO5/c1-13(8-6-5-7-11-21(3,4)20(26)27)9-10-15-18(24)16(12-23)14(2)17(22)19(15)25/h9,12,24-25H,5-8,10-11H2,1-4H3,(H,26,27)/b13-9+.

What are the key properties of (E)-10-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-2,2,8-trimethyldec-8-enoic acid?

(E)-10-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-2,2,8-trimethyldec-8-enoic acid has a molecular weight of 396.91 g/mol, XLogP of 5.42, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-10-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-2,2,8-trimethyldec-8-enoic acid is sourced from PubChem (CID 141335763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).