[13-[[(E)-1,3-dihydroxyhexadec-4-en-2-yl]amino]-13-oxotridecyl] tetradecanoate

C43H83NO5 — CID 138244825

About [13-[[(E)-1,3-dihydroxyhexadec-4-en-2-yl]amino]-13-oxotridecyl] tetradecanoate

[13-[[(E)-1,3-dihydroxyhexadec-4-en-2-yl]amino]-13-oxotridecyl] tetradecanoate (PubChem CID 138244825) has the molecular formula C43H83NO5 and a molecular weight of 694.14 g/mol. Its IUPAC name is [13-[[(E)-1,3-dihydroxyhexadec-4-en-2-yl]amino]-13-oxotridecyl] tetradecanoate.

Molecular Properties

• Compound Name: [13-[[(E)-1,3-dihydroxyhexadec-4-en-2-yl]amino]-13-oxotridecyl] tetradecanoate
• PubChem CID: 138244825
• Molecular Formula: C43H83NO5
• Molecular Weight: 694.14 g/mol
• Exact Mass: 693.63
• IUPAC Name: [13-[[(E)-1,3-dihydroxyhexadec-4-en-2-yl]amino]-13-oxotridecyl] tetradecanoate
• SMILES: CCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCOC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C43H83NO5/c1-3-5-7-9-11-13-15-19-23-27-31-35-41(46)40(39-45)44-42(47)36-32-28-24-20-17-18-22-26-30-34-38-49-43(48)37-33-29-25-21-16-14-12-10-8-6-4-2/h31,35,40-41,45-46H,3-30,32-34,36-39H2,1-2H3,(H,44,47)/b35-31+
• InChIKey: QKNVDGLBLIRJCR-JSLDZMDGSA-N
• XLogP: 11.84
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 39
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.14
LogP ≤ 5	11.84
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 [13-[[(E)-1,3-dihydroxyhexadec-4-en-2-yl]amino]-13-oxotridecyl] tetradecanoate?

The IUPAC name of [13-[[(E)-1,3-dihydroxyhexadec-4-en-2-yl]amino]-13-oxotridecyl] tetradecanoate (CID 138244825) is [13-[[(E)-1,3-dihydroxyhexadec-4-en-2-yl]amino]-13-oxotridecyl] tetradecanoate.

What is the SMILES notation for [13-[[(E)-1,3-dihydroxyhexadec-4-en-2-yl]amino]-13-oxotridecyl] tetradecanoate?

The canonical SMILES for [13-[[(E)-1,3-dihydroxyhexadec-4-en-2-yl]amino]-13-oxotridecyl] tetradecanoate is CCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCOC(=O)CCCCCCCCCCCCC.

What is the InChIKey of [13-[[(E)-1,3-dihydroxyhexadec-4-en-2-yl]amino]-13-oxotridecyl] tetradecanoate?

The InChIKey is QKNVDGLBLIRJCR-JSLDZMDGSA-N. The full InChI is InChI=1S/C43H83NO5/c1-3-5-7-9-11-13-15-19-23-27-31-35-41(46)40(39-45)44-42(47)36-32-28-24-20-17-18-22-26-30-34-38-49-43(48)37-33-29-25-21-16-14-12-10-8-6-4-2/h31,35,40-41,45-46H,3-30,32-34,36-39H2,1-2H3,(H,44,47)/b35-31+.

What are the key properties of [13-[[(E)-1,3-dihydroxyhexadec-4-en-2-yl]amino]-13-oxotridecyl] tetradecanoate?

[13-[[(E)-1,3-dihydroxyhexadec-4-en-2-yl]amino]-13-oxotridecyl] tetradecanoate has a molecular weight of 694.14 g/mol, XLogP of 11.84, 39 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [13-[[(E)-1,3-dihydroxyhexadec-4-en-2-yl]amino]-13-oxotridecyl] tetradecanoate is sourced from PubChem (CID 138244825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).