methyl 12-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoate

C38H69NO12 — CID 118232146

About methyl 12-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoate

methyl 12-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoate (PubChem CID 118232146) has the molecular formula C38H69NO12 and a molecular weight of 731.97 g/mol. Its IUPAC name is methyl 12-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoate.

Molecular Properties

• Compound Name: methyl 12-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoate
• PubChem CID: 118232146
• Molecular Formula: C38H69NO12
• Molecular Weight: 731.97 g/mol
• Exact Mass: 731.48
• IUPAC Name: methyl 12-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoate
• SMILES: COC(=O)CCCCCCCCCCC(=O)NC(COCCC(=O)OC(C)(C)C)(COCCC(=O)OC(C)(C)C)COCCC(=O)OC(C)(C)C
• InChI: InChI=1S/C38H69NO12/c1-35(2,3)49-32(42)21-24-46-27-38(28-47-25-22-33(43)50-36(4,5)6,29-48-26-23-34(44)51-37(7,8)9)39-30(40)19-17-15-13-11-12-14-16-18-20-31(41)45-10/h11-29H2,1-10H3,(H,39,40)
• InChIKey: UGWWRUQWHUBKFL-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 161.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	731.97
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 12-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoate?

The IUPAC name of methyl 12-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoate (CID 118232146) is methyl 12-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoate.

What is the SMILES notation for methyl 12-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoate?

The canonical SMILES for methyl 12-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoate is COC(=O)CCCCCCCCCCC(=O)NC(COCCC(=O)OC(C)(C)C)(COCCC(=O)OC(C)(C)C)COCCC(=O)OC(C)(C)C.

What is the InChIKey of methyl 12-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoate?

The InChIKey is UGWWRUQWHUBKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H69NO12/c1-35(2,3)49-32(42)21-24-46-27-38(28-47-25-22-33(43)50-36(4,5)6,29-48-26-23-34(44)51-37(7,8)9)39-30(40)19-17-15-13-11-12-14-16-18-20-31(41)45-10/h11-29H2,1-10H3,(H,39,40).

What are the key properties of methyl 12-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoate?

methyl 12-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoate has a molecular weight of 731.97 g/mol, XLogP of 6.16, 27 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 12-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoate is sourced from PubChem (CID 118232146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).