[2-decanoyloxy-3-[4-[4-(3-hydroxy-3-methylbutoxy)-4-methyl-3-oxopentyl]triazol-1-yl]propyl] decanoate;ethane

C38H71N3O7 — CID 145405780

About [2-decanoyloxy-3-[4-[4-(3-hydroxy-3-methylbutoxy)-4-methyl-3-oxopentyl]triazol-1-yl]propyl] decanoate;ethane

[2-decanoyloxy-3-[4-[4-(3-hydroxy-3-methylbutoxy)-4-methyl-3-oxopentyl]triazol-1-yl]propyl] decanoate;ethane (PubChem CID 145405780) has the molecular formula C38H71N3O7 and a molecular weight of 682.00 g/mol. Its IUPAC name is [2-decanoyloxy-3-[4-[4-(3-hydroxy-3-methylbutoxy)-4-methyl-3-oxopentyl]triazol-1-yl]propyl] decanoate;ethane.

Molecular Properties

• Compound Name: [2-decanoyloxy-3-[4-[4-(3-hydroxy-3-methylbutoxy)-4-methyl-3-oxopentyl]triazol-1-yl]propyl] decanoate;ethane
• PubChem CID: 145405780
• Molecular Formula: C38H71N3O7
• Molecular Weight: 682.00 g/mol
• Exact Mass: 681.53
• IUPAC Name: [2-decanoyloxy-3-[4-[4-(3-hydroxy-3-methylbutoxy)-4-methyl-3-oxopentyl]triazol-1-yl]propyl] decanoate;ethane
• SMILES: CC.CCCCCCCCCC(=O)OCC(Cn1cc(CCC(=O)C(C)(C)OCCC(C)(C)O)nn1)OC(=O)CCCCCCCCC
• InChI: InChI=1S/C36H65N3O7.C2H6/c1-7-9-11-13-15-17-19-21-33(41)44-29-31(46-34(42)22-20-18-16-14-12-10-8-2)28-39-27-30(37-38-39)23-24-32(40)36(5,6)45-26-25-35(3,4)43;1-2/h27,31,43H,7-26,28-29H2,1-6H3;1-2H3
• InChIKey: QHGJAWQELYZAIL-UHFFFAOYSA-N
• XLogP: 8.50
• TPSA: 129.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 29
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.00
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-decanoyloxy-3-[4-[4-(3-hydroxy-3-methylbutoxy)-4-methyl-3-oxopentyl]triazol-1-yl]propyl] decanoate;ethane?

The IUPAC name of [2-decanoyloxy-3-[4-[4-(3-hydroxy-3-methylbutoxy)-4-methyl-3-oxopentyl]triazol-1-yl]propyl] decanoate;ethane (CID 145405780) is [2-decanoyloxy-3-[4-[4-(3-hydroxy-3-methylbutoxy)-4-methyl-3-oxopentyl]triazol-1-yl]propyl] decanoate;ethane.

What is the SMILES notation for [2-decanoyloxy-3-[4-[4-(3-hydroxy-3-methylbutoxy)-4-methyl-3-oxopentyl]triazol-1-yl]propyl] decanoate;ethane?

The canonical SMILES for [2-decanoyloxy-3-[4-[4-(3-hydroxy-3-methylbutoxy)-4-methyl-3-oxopentyl]triazol-1-yl]propyl] decanoate;ethane is CC.CCCCCCCCCC(=O)OCC(Cn1cc(CCC(=O)C(C)(C)OCCC(C)(C)O)nn1)OC(=O)CCCCCCCCC.

What is the InChIKey of [2-decanoyloxy-3-[4-[4-(3-hydroxy-3-methylbutoxy)-4-methyl-3-oxopentyl]triazol-1-yl]propyl] decanoate;ethane?

The InChIKey is QHGJAWQELYZAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H65N3O7.C2H6/c1-7-9-11-13-15-17-19-21-33(41)44-29-31(46-34(42)22-20-18-16-14-12-10-8-2)28-39-27-30(37-38-39)23-24-32(40)36(5,6)45-26-25-35(3,4)43;1-2/h27,31,43H,7-26,28-29H2,1-6H3;1-2H3.

What are the key properties of [2-decanoyloxy-3-[4-[4-(3-hydroxy-3-methylbutoxy)-4-methyl-3-oxopentyl]triazol-1-yl]propyl] decanoate;ethane?

[2-decanoyloxy-3-[4-[4-(3-hydroxy-3-methylbutoxy)-4-methyl-3-oxopentyl]triazol-1-yl]propyl] decanoate;ethane has a molecular weight of 682.00 g/mol, XLogP of 8.50, 29 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-decanoyloxy-3-[4-[4-(3-hydroxy-3-methylbutoxy)-4-methyl-3-oxopentyl]triazol-1-yl]propyl] decanoate;ethane is sourced from PubChem (CID 145405780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).