methyl (4E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylimino]-2-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylmethyl]butanoate

C31H52N2O6S — CID 58167535

About methyl (4E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylimino]-2-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylmethyl]butanoate

methyl (4E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylimino]-2-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylmethyl]butanoate (PubChem CID 58167535) has the molecular formula C31H52N2O6S and a molecular weight of 580.83 g/mol. Its IUPAC name is methyl (4E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylimino]-2-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylmethyl]butanoate.

Molecular Properties

• Compound Name: methyl (4E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylimino]-2-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylmethyl]butanoate
• PubChem CID: 58167535
• Molecular Formula: C31H52N2O6S
• Molecular Weight: 580.83 g/mol
• Exact Mass: 580.35
• IUPAC Name: methyl (4E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylimino]-2-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylmethyl]butanoate
• SMILES: COC(=O)C(CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C/C(=N\C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C31H52N2O6S/c1-22(2)14-12-15-23(3)16-13-17-24(4)18-19-40-21-25(27(34)37-11)20-26(32-28(35)38-30(5,6)7)33-29(36)39-31(8,9)10/h14,16,18,25H,12-13,15,17,19-21H2,1-11H3,(H,32,33,35,36)/b23-16+,24-18+
• InChIKey: XMOQKNPMIXXIPG-LRZMZADRSA-N
• XLogP: 8.18
• TPSA: 103.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.83
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (4E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylimino]-2-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylmethyl]butanoate?

The IUPAC name of methyl (4E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylimino]-2-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylmethyl]butanoate (CID 58167535) is methyl (4E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylimino]-2-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylmethyl]butanoate.

What is the SMILES notation for methyl (4E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylimino]-2-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylmethyl]butanoate?

The canonical SMILES for methyl (4E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylimino]-2-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylmethyl]butanoate is COC(=O)C(CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C/C(=N\C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl (4E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylimino]-2-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylmethyl]butanoate?

The InChIKey is XMOQKNPMIXXIPG-LRZMZADRSA-N. The full InChI is InChI=1S/C31H52N2O6S/c1-22(2)14-12-15-23(3)16-13-17-24(4)18-19-40-21-25(27(34)37-11)20-26(32-28(35)38-30(5,6)7)33-29(36)39-31(8,9)10/h14,16,18,25H,12-13,15,17,19-21H2,1-11H3,(H,32,33,35,36)/b23-16+,24-18+.

What are the key properties of methyl (4E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylimino]-2-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylmethyl]butanoate?

methyl (4E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylimino]-2-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylmethyl]butanoate has a molecular weight of 580.83 g/mol, XLogP of 8.18, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylimino]-2-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylmethyl]butanoate is sourced from PubChem (CID 58167535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).