[32-(1,3-dihydroxynonadecan-2-ylamino)-32-oxodotriacontyl] (9Z,12Z)-nonadeca-9,12-dienoate

C70H135NO5 — CID 138152224

About [32-(1,3-dihydroxynonadecan-2-ylamino)-32-oxodotriacontyl] (9Z,12Z)-nonadeca-9,12-dienoate

[32-(1,3-dihydroxynonadecan-2-ylamino)-32-oxodotriacontyl] (9Z,12Z)-nonadeca-9,12-dienoate (PubChem CID 138152224) has the molecular formula C70H135NO5 and a molecular weight of 1070.85 g/mol. Its IUPAC name is [32-(1,3-dihydroxynonadecan-2-ylamino)-32-oxodotriacontyl] (9Z,12Z)-nonadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [32-(1,3-dihydroxynonadecan-2-ylamino)-32-oxodotriacontyl] (9Z,12Z)-nonadeca-9,12-dienoate
• PubChem CID: 138152224
• Molecular Formula: C70H135NO5
• Molecular Weight: 1070.85 g/mol
• Exact Mass: 1070.03
• IUPAC Name: [32-(1,3-dihydroxynonadecan-2-ylamino)-32-oxodotriacontyl] (9Z,12Z)-nonadeca-9,12-dienoate
• SMILES: CCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C70H135NO5/c1-3-5-7-9-11-13-15-17-19-36-40-44-48-52-56-60-64-70(75)76-65-61-57-53-49-45-41-37-34-32-30-28-26-24-22-20-21-23-25-27-29-31-33-35-39-43-47-51-55-59-63-69(74)71-67(66-72)68(73)62-58-54-50-46-42-38-18-16-14-12-10-8-6-4-2/h13,15,19,36,67-68,72-73H,3-12,14,16-18,20-35,37-66H2,1-2H3,(H,71,74)/b15-13-,36-19-
• InChIKey: FIQZEAYDTBCEDF-UGHCNCMHSA-N
• XLogP: 22.15
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 65
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1070.85
LogP ≤ 5	22.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [32-(1,3-dihydroxynonadecan-2-ylamino)-32-oxodotriacontyl] (9Z,12Z)-nonadeca-9,12-dienoate?

The IUPAC name of [32-(1,3-dihydroxynonadecan-2-ylamino)-32-oxodotriacontyl] (9Z,12Z)-nonadeca-9,12-dienoate (CID 138152224) is [32-(1,3-dihydroxynonadecan-2-ylamino)-32-oxodotriacontyl] (9Z,12Z)-nonadeca-9,12-dienoate.

What is the SMILES notation for [32-(1,3-dihydroxynonadecan-2-ylamino)-32-oxodotriacontyl] (9Z,12Z)-nonadeca-9,12-dienoate?

The canonical SMILES for [32-(1,3-dihydroxynonadecan-2-ylamino)-32-oxodotriacontyl] (9Z,12Z)-nonadeca-9,12-dienoate is CCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCC.

What is the InChIKey of [32-(1,3-dihydroxynonadecan-2-ylamino)-32-oxodotriacontyl] (9Z,12Z)-nonadeca-9,12-dienoate?

The InChIKey is FIQZEAYDTBCEDF-UGHCNCMHSA-N. The full InChI is InChI=1S/C70H135NO5/c1-3-5-7-9-11-13-15-17-19-36-40-44-48-52-56-60-64-70(75)76-65-61-57-53-49-45-41-37-34-32-30-28-26-24-22-20-21-23-25-27-29-31-33-35-39-43-47-51-55-59-63-69(74)71-67(66-72)68(73)62-58-54-50-46-42-38-18-16-14-12-10-8-6-4-2/h13,15,19,36,67-68,72-73H,3-12,14,16-18,20-35,37-66H2,1-2H3,(H,71,74)/b15-13-,36-19-.

What are the key properties of [32-(1,3-dihydroxynonadecan-2-ylamino)-32-oxodotriacontyl] (9Z,12Z)-nonadeca-9,12-dienoate?

[32-(1,3-dihydroxynonadecan-2-ylamino)-32-oxodotriacontyl] (9Z,12Z)-nonadeca-9,12-dienoate has a molecular weight of 1070.85 g/mol, XLogP of 22.15, 65 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [32-(1,3-dihydroxynonadecan-2-ylamino)-32-oxodotriacontyl] (9Z,12Z)-nonadeca-9,12-dienoate is sourced from PubChem (CID 138152224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).