11-[3-[(E)-2-azido-3-methylpent-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoic acid

C24H41N3O6 — CID 18343628

About 11-[3-[(E)-2-azido-3-methylpent-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoic acid

11-[3-[(E)-2-azido-3-methylpent-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoic acid (PubChem CID 18343628) has the molecular formula C24H41N3O6 and a molecular weight of 467.61 g/mol. Its IUPAC name is 11-[3-[(E)-2-azido-3-methylpent-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoic acid.

Molecular Properties

• Compound Name: 11-[3-[(E)-2-azido-3-methylpent-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoic acid
• PubChem CID: 18343628
• Molecular Formula: C24H41N3O6
• Molecular Weight: 467.61 g/mol
• Exact Mass: 467.30
• IUPAC Name: 11-[3-[(E)-2-azido-3-methylpent-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoic acid
• SMILES: C/C=C(\C)C(CC1OC1(C)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O)N=[N+]=[N-]
• InChI: InChI=1S/C24H41N3O6/c1-8-14(2)17(26-27-25)12-19-24(7,33-19)11-9-10-15(3)21(31)16(4)22(32)23(5,6)18(28)13-20(29)30/h8,15-19,21,28,31H,9-13H2,1-7H3,(H,29,30)/b14-8+
• InChIKey: VQVXJJVONMZWMB-RIYZIHGNSA-N
• XLogP: 4.41
• TPSA: 156.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.61
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-[3-[(E)-2-azido-3-methylpent-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoic acid?

The IUPAC name of 11-[3-[(E)-2-azido-3-methylpent-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoic acid (CID 18343628) is 11-[3-[(E)-2-azido-3-methylpent-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoic acid.

What is the SMILES notation for 11-[3-[(E)-2-azido-3-methylpent-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoic acid?

The canonical SMILES for 11-[3-[(E)-2-azido-3-methylpent-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoic acid is C/C=C(\C)C(CC1OC1(C)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O)N=[N+]=[N-].

What is the InChIKey of 11-[3-[(E)-2-azido-3-methylpent-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoic acid?

The InChIKey is VQVXJJVONMZWMB-RIYZIHGNSA-N. The full InChI is InChI=1S/C24H41N3O6/c1-8-14(2)17(26-27-25)12-19-24(7,33-19)11-9-10-15(3)21(31)16(4)22(32)23(5,6)18(28)13-20(29)30/h8,15-19,21,28,31H,9-13H2,1-7H3,(H,29,30)/b14-8+.

What are the key properties of 11-[3-[(E)-2-azido-3-methylpent-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoic acid?

11-[3-[(E)-2-azido-3-methylpent-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoic acid has a molecular weight of 467.61 g/mol, XLogP of 4.41, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[3-[(E)-2-azido-3-methylpent-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoic acid is sourced from PubChem (CID 18343628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).