[36-(1,3-dihydroxyheptadecan-2-ylamino)-36-oxohexatriacontyl] (9Z,12Z)-octadeca-9,12-dienoate

C71H137NO5 — CID 138168404

About [36-(1,3-dihydroxyheptadecan-2-ylamino)-36-oxohexatriacontyl] (9Z,12Z)-octadeca-9,12-dienoate

[36-(1,3-dihydroxyheptadecan-2-ylamino)-36-oxohexatriacontyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 138168404) has the molecular formula C71H137NO5 and a molecular weight of 1084.88 g/mol. Its IUPAC name is [36-(1,3-dihydroxyheptadecan-2-ylamino)-36-oxohexatriacontyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [36-(1,3-dihydroxyheptadecan-2-ylamino)-36-oxohexatriacontyl] (9Z,12Z)-octadeca-9,12-dienoate
• PubChem CID: 138168404
• Molecular Formula: C71H137NO5
• Molecular Weight: 1084.88 g/mol
• Exact Mass: 1084.05
• IUPAC Name: [36-(1,3-dihydroxyheptadecan-2-ylamino)-36-oxohexatriacontyl] (9Z,12Z)-octadeca-9,12-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C71H137NO5/c1-3-5-7-9-11-13-15-17-37-41-45-49-53-57-61-65-71(76)77-66-62-58-54-50-46-42-39-36-34-32-30-28-26-24-22-20-18-19-21-23-25-27-29-31-33-35-38-40-44-48-52-56-60-64-70(75)72-68(67-73)69(74)63-59-55-51-47-43-16-14-12-10-8-6-4-2/h11,13,17,37,68-69,73-74H,3-10,12,14-16,18-36,38-67H2,1-2H3,(H,72,75)/b13-11-,37-17-
• InChIKey: HHFVOOGMRXJYRC-XFFUBOQOSA-N
• XLogP: 22.54
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 66
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1084.88
LogP ≤ 5	22.54
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 [36-(1,3-dihydroxyheptadecan-2-ylamino)-36-oxohexatriacontyl] (9Z,12Z)-octadeca-9,12-dienoate?

The IUPAC name of [36-(1,3-dihydroxyheptadecan-2-ylamino)-36-oxohexatriacontyl] (9Z,12Z)-octadeca-9,12-dienoate (CID 138168404) is [36-(1,3-dihydroxyheptadecan-2-ylamino)-36-oxohexatriacontyl] (9Z,12Z)-octadeca-9,12-dienoate.

What is the SMILES notation for [36-(1,3-dihydroxyheptadecan-2-ylamino)-36-oxohexatriacontyl] (9Z,12Z)-octadeca-9,12-dienoate?

The canonical SMILES for [36-(1,3-dihydroxyheptadecan-2-ylamino)-36-oxohexatriacontyl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCC.

What is the InChIKey of [36-(1,3-dihydroxyheptadecan-2-ylamino)-36-oxohexatriacontyl] (9Z,12Z)-octadeca-9,12-dienoate?

The InChIKey is HHFVOOGMRXJYRC-XFFUBOQOSA-N. The full InChI is InChI=1S/C71H137NO5/c1-3-5-7-9-11-13-15-17-37-41-45-49-53-57-61-65-71(76)77-66-62-58-54-50-46-42-39-36-34-32-30-28-26-24-22-20-18-19-21-23-25-27-29-31-33-35-38-40-44-48-52-56-60-64-70(75)72-68(67-73)69(74)63-59-55-51-47-43-16-14-12-10-8-6-4-2/h11,13,17,37,68-69,73-74H,3-10,12,14-16,18-36,38-67H2,1-2H3,(H,72,75)/b13-11-,37-17-.

What are the key properties of [36-(1,3-dihydroxyheptadecan-2-ylamino)-36-oxohexatriacontyl] (9Z,12Z)-octadeca-9,12-dienoate?

[36-(1,3-dihydroxyheptadecan-2-ylamino)-36-oxohexatriacontyl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 1084.88 g/mol, XLogP of 22.54, 66 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [36-(1,3-dihydroxyheptadecan-2-ylamino)-36-oxohexatriacontyl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 138168404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).