acetamide;[(2S)-2-dodecanoyloxy-3-hydroxypropyl] trideca-2,4,6,8,10,12-hexaynoate;molecular hydrogen

C30H57NO6 — CID 159671221

About acetamide;[(2S)-2-dodecanoyloxy-3-hydroxypropyl] trideca-2,4,6,8,10,12-hexaynoate;molecular hydrogen

acetamide;[(2S)-2-dodecanoyloxy-3-hydroxypropyl] trideca-2,4,6,8,10,12-hexaynoate;molecular hydrogen (PubChem CID 159671221) has the molecular formula C30H57NO6 and a molecular weight of 527.79 g/mol. Its IUPAC name is acetamide;[(2S)-2-dodecanoyloxy-3-hydroxypropyl] trideca-2,4,6,8,10,12-hexaynoate;molecular hydrogen.

Molecular Properties

• Compound Name: acetamide;[(2S)-2-dodecanoyloxy-3-hydroxypropyl] trideca-2,4,6,8,10,12-hexaynoate;molecular hydrogen
• PubChem CID: 159671221
• Molecular Formula: C30H57NO6
• Molecular Weight: 527.79 g/mol
• Exact Mass: 527.42
• IUPAC Name: acetamide;[(2S)-2-dodecanoyloxy-3-hydroxypropyl] trideca-2,4,6,8,10,12-hexaynoate;molecular hydrogen
• SMILES: C#CC#CC#CC#CC#CC#CC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC.CC(N)=O.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C28H30O5.C2H5NO.11H2/c1-3-5-7-9-11-13-15-16-18-20-22-27(30)32-25-26(24-29)33-28(31)23-21-19-17-14-12-10-8-6-4-2;1-2(3)4;;;;;;;;;;;/h1,26,29H,4,6,8,10,12,14,17,19,21,23-25H2,2H3;1H3,(H2,3,4);11*1H/t26-;;;;;;;;;;;;/m0............/s1
• InChIKey: MUADQRAWISMGPP-CDMWBENGSA-N
• XLogP: 5.20
• TPSA: 115.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.79
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetamide;[(2S)-2-dodecanoyloxy-3-hydroxypropyl] trideca-2,4,6,8,10,12-hexaynoate;molecular hydrogen?

The IUPAC name of acetamide;[(2S)-2-dodecanoyloxy-3-hydroxypropyl] trideca-2,4,6,8,10,12-hexaynoate;molecular hydrogen (CID 159671221) is acetamide;[(2S)-2-dodecanoyloxy-3-hydroxypropyl] trideca-2,4,6,8,10,12-hexaynoate;molecular hydrogen.

What is the SMILES notation for acetamide;[(2S)-2-dodecanoyloxy-3-hydroxypropyl] trideca-2,4,6,8,10,12-hexaynoate;molecular hydrogen?

The canonical SMILES for acetamide;[(2S)-2-dodecanoyloxy-3-hydroxypropyl] trideca-2,4,6,8,10,12-hexaynoate;molecular hydrogen is C#CC#CC#CC#CC#CC#CC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC.CC(N)=O.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of acetamide;[(2S)-2-dodecanoyloxy-3-hydroxypropyl] trideca-2,4,6,8,10,12-hexaynoate;molecular hydrogen?

The InChIKey is MUADQRAWISMGPP-CDMWBENGSA-N. The full InChI is InChI=1S/C28H30O5.C2H5NO.11H2/c1-3-5-7-9-11-13-15-16-18-20-22-27(30)32-25-26(24-29)33-28(31)23-21-19-17-14-12-10-8-6-4-2;1-2(3)4;;;;;;;;;;;/h1,26,29H,4,6,8,10,12,14,17,19,21,23-25H2,2H3;1H3,(H2,3,4);11*1H/t26-;;;;;;;;;;;;/m0............/s1.

What are the key properties of acetamide;[(2S)-2-dodecanoyloxy-3-hydroxypropyl] trideca-2,4,6,8,10,12-hexaynoate;molecular hydrogen?

acetamide;[(2S)-2-dodecanoyloxy-3-hydroxypropyl] trideca-2,4,6,8,10,12-hexaynoate;molecular hydrogen has a molecular weight of 527.79 g/mol, XLogP of 5.20, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for acetamide;[(2S)-2-dodecanoyloxy-3-hydroxypropyl] trideca-2,4,6,8,10,12-hexaynoate;molecular hydrogen is sourced from PubChem (CID 159671221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).