[(7E,9Z,11Z,13E,15E)-1-(1,3-dihydroxytetradecan-2-ylamino)-1-oxooctadeca-7,9,11,13,15-pentaen-3-yl] (Z)-hexadec-7-enoate

C48H83NO5 — CID 164501878

About [(7E,9Z,11Z,13E,15E)-1-(1,3-dihydroxytetradecan-2-ylamino)-1-oxooctadeca-7,9,11,13,15-pentaen-3-yl] (Z)-hexadec-7-enoate

[(7E,9Z,11Z,13E,15E)-1-(1,3-dihydroxytetradecan-2-ylamino)-1-oxooctadeca-7,9,11,13,15-pentaen-3-yl] (Z)-hexadec-7-enoate (PubChem CID 164501878) has the molecular formula C48H83NO5 and a molecular weight of 754.19 g/mol. Its IUPAC name is [(7E,9Z,11Z,13E,15E)-1-(1,3-dihydroxytetradecan-2-ylamino)-1-oxooctadeca-7,9,11,13,15-pentaen-3-yl] (Z)-hexadec-7-enoate.

Molecular Properties

• Compound Name: [(7E,9Z,11Z,13E,15E)-1-(1,3-dihydroxytetradecan-2-ylamino)-1-oxooctadeca-7,9,11,13,15-pentaen-3-yl] (Z)-hexadec-7-enoate
• PubChem CID: 164501878
• Molecular Formula: C48H83NO5
• Molecular Weight: 754.19 g/mol
• Exact Mass: 753.63
• IUPAC Name: [(7E,9Z,11Z,13E,15E)-1-(1,3-dihydroxytetradecan-2-ylamino)-1-oxooctadeca-7,9,11,13,15-pentaen-3-yl] (Z)-hexadec-7-enoate
• SMILES: CC/C=C/C=C/C=C\C=C/C=C/CCCC(CC(=O)NC(CO)C(O)CCCCCCCCCCC)OC(=O)CCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C48H83NO5/c1-4-7-10-13-16-19-21-23-25-28-30-33-36-39-44(54-48(53)41-38-35-32-29-26-24-22-20-17-14-11-8-5-2)42-47(52)49-45(43-50)46(51)40-37-34-31-27-18-15-12-9-6-3/h7,10,13,16,19,21,23-26,28,30,44-46,50-51H,4-6,8-9,11-12,14-15,17-18,20,22,27,29,31-43H2,1-3H3,(H,49,52)/b10-7+,16-13+,21-19-,25-23-,26-24-,30-28+
• InChIKey: ZIZMIQBMKGFOFB-CXZYCCDASA-N
• XLogP: 12.67
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 38
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.19
LogP ≤ 5	12.67
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(7E,9Z,11Z,13E,15E)-1-(1,3-dihydroxytetradecan-2-ylamino)-1-oxooctadeca-7,9,11,13,15-pentaen-3-yl] (Z)-hexadec-7-enoate?

The IUPAC name of [(7E,9Z,11Z,13E,15E)-1-(1,3-dihydroxytetradecan-2-ylamino)-1-oxooctadeca-7,9,11,13,15-pentaen-3-yl] (Z)-hexadec-7-enoate (CID 164501878) is [(7E,9Z,11Z,13E,15E)-1-(1,3-dihydroxytetradecan-2-ylamino)-1-oxooctadeca-7,9,11,13,15-pentaen-3-yl] (Z)-hexadec-7-enoate.

What is the SMILES notation for [(7E,9Z,11Z,13E,15E)-1-(1,3-dihydroxytetradecan-2-ylamino)-1-oxooctadeca-7,9,11,13,15-pentaen-3-yl] (Z)-hexadec-7-enoate?

The canonical SMILES for [(7E,9Z,11Z,13E,15E)-1-(1,3-dihydroxytetradecan-2-ylamino)-1-oxooctadeca-7,9,11,13,15-pentaen-3-yl] (Z)-hexadec-7-enoate is CC/C=C/C=C/C=C\C=C/C=C/CCCC(CC(=O)NC(CO)C(O)CCCCCCCCCCC)OC(=O)CCCCC/C=C\CCCCCCCC.

What is the InChIKey of [(7E,9Z,11Z,13E,15E)-1-(1,3-dihydroxytetradecan-2-ylamino)-1-oxooctadeca-7,9,11,13,15-pentaen-3-yl] (Z)-hexadec-7-enoate?

The InChIKey is ZIZMIQBMKGFOFB-CXZYCCDASA-N. The full InChI is InChI=1S/C48H83NO5/c1-4-7-10-13-16-19-21-23-25-28-30-33-36-39-44(54-48(53)41-38-35-32-29-26-24-22-20-17-14-11-8-5-2)42-47(52)49-45(43-50)46(51)40-37-34-31-27-18-15-12-9-6-3/h7,10,13,16,19,21,23-26,28,30,44-46,50-51H,4-6,8-9,11-12,14-15,17-18,20,22,27,29,31-43H2,1-3H3,(H,49,52)/b10-7+,16-13+,21-19-,25-23-,26-24-,30-28+.

What are the key properties of [(7E,9Z,11Z,13E,15E)-1-(1,3-dihydroxytetradecan-2-ylamino)-1-oxooctadeca-7,9,11,13,15-pentaen-3-yl] (Z)-hexadec-7-enoate?

[(7E,9Z,11Z,13E,15E)-1-(1,3-dihydroxytetradecan-2-ylamino)-1-oxooctadeca-7,9,11,13,15-pentaen-3-yl] (Z)-hexadec-7-enoate has a molecular weight of 754.19 g/mol, XLogP of 12.67, 38 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(7E,9Z,11Z,13E,15E)-1-(1,3-dihydroxytetradecan-2-ylamino)-1-oxooctadeca-7,9,11,13,15-pentaen-3-yl] (Z)-hexadec-7-enoate is sourced from PubChem (CID 164501878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).