3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]propyl octadeca-6,9,12-trienoate

C30H51NO6 — CID 91247723

About 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]propyl octadeca-6,9,12-trienoate

3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]propyl octadeca-6,9,12-trienoate (PubChem CID 91247723) has the molecular formula C30H51NO6 and a molecular weight of 521.74 g/mol. Its IUPAC name is 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]propyl octadeca-6,9,12-trienoate.

Molecular Properties

• Compound Name: 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]propyl octadeca-6,9,12-trienoate
• PubChem CID: 91247723
• Molecular Formula: C30H51NO6
• Molecular Weight: 521.74 g/mol
• Exact Mass: 521.37
• IUPAC Name: 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]propyl octadeca-6,9,12-trienoate
• SMILES: CCCCCC=CCC=CCC=CCCCCC(=O)OCCCOC(=O)CCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C30H51NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-27(32)35-25-21-26-36-28(33)23-20-24-31-29(34)37-30(2,3)4/h9-10,12-13,15-16H,5-8,11,14,17-26H2,1-4H3,(H,31,34)
• InChIKey: REFLRCBGFUTORU-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 90.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.74
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]propyl octadeca-6,9,12-trienoate?

The IUPAC name of 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]propyl octadeca-6,9,12-trienoate (CID 91247723) is 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]propyl octadeca-6,9,12-trienoate.

What is the SMILES notation for 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]propyl octadeca-6,9,12-trienoate?

The canonical SMILES for 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]propyl octadeca-6,9,12-trienoate is CCCCCC=CCC=CCC=CCCCCC(=O)OCCCOC(=O)CCCNC(=O)OC(C)(C)C.

What is the InChIKey of 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]propyl octadeca-6,9,12-trienoate?

The InChIKey is REFLRCBGFUTORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H51NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-27(32)35-25-21-26-36-28(33)23-20-24-31-29(34)37-30(2,3)4/h9-10,12-13,15-16H,5-8,11,14,17-26H2,1-4H3,(H,31,34).

What are the key properties of 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]propyl octadeca-6,9,12-trienoate?

3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]propyl octadeca-6,9,12-trienoate has a molecular weight of 521.74 g/mol, XLogP of 7.36, 21 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]propyl octadeca-6,9,12-trienoate is sourced from PubChem (CID 91247723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).