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

C29H51N3O6 — CID 90793484

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;(Z)-pent-2-ene

11-[3-[(E)-2-azido-3-methylpent-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoic acid;(Z)-pent-2-ene (PubChem CID 90793484) has the molecular formula C29H51N3O6 and a molecular weight of 537.74 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;(Z)-pent-2-ene.

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;(Z)-pent-2-ene
• PubChem CID: 90793484
• Molecular Formula: C29H51N3O6
• Molecular Weight: 537.74 g/mol
• Exact Mass: 537.38
• 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;(Z)-pent-2-ene
• 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-].C/C=C\CC
• InChI: InChI=1S/C24H41N3O6.C5H10/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;1-3-5-4-2/h8,15-19,21,28,31H,9-13H2,1-7H3,(H,29,30);3,5H,4H2,1-2H3/b14-8+;5-3-
• InChIKey: XNLMCJJWCFDFHT-OAXWCLICSA-N
• XLogP: 6.39
• TPSA: 156.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.74
LogP ≤ 5	6.39
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;(Z)-pent-2-ene?

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;(Z)-pent-2-ene (CID 90793484) 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;(Z)-pent-2-ene.

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;(Z)-pent-2-ene?

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;(Z)-pent-2-ene 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-].C/C=C\CC.

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;(Z)-pent-2-ene?

The InChIKey is XNLMCJJWCFDFHT-OAXWCLICSA-N. The full InChI is InChI=1S/C24H41N3O6.C5H10/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;1-3-5-4-2/h8,15-19,21,28,31H,9-13H2,1-7H3,(H,29,30);3,5H,4H2,1-2H3/b14-8+;5-3-.

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;(Z)-pent-2-ene?

11-[3-[(E)-2-azido-3-methylpent-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoic acid;(Z)-pent-2-ene has a molecular weight of 537.74 g/mol, XLogP of 6.39, 16 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;(Z)-pent-2-ene is sourced from PubChem (CID 90793484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).