heptadecan-9-yl 4-[[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]carbonyloxypropyl]amino]-2,2,3,3-tetramethyl-4-oxobutanoate

C56H104N2O9 — CID 162764423

About heptadecan-9-yl 4-[[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]carbonyloxypropyl]amino]-2,2,3,3-tetramethyl-4-oxobutanoate

heptadecan-9-yl 4-[[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]carbonyloxypropyl]amino]-2,2,3,3-tetramethyl-4-oxobutanoate (PubChem CID 162764423) has the molecular formula C56H104N2O9 and a molecular weight of 949.45 g/mol. Its IUPAC name is heptadecan-9-yl 4-[[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]carbonyloxypropyl]amino]-2,2,3,3-tetramethyl-4-oxobutanoate.

Molecular Properties

• Compound Name: heptadecan-9-yl 4-[[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]carbonyloxypropyl]amino]-2,2,3,3-tetramethyl-4-oxobutanoate
• PubChem CID: 162764423
• Molecular Formula: C56H104N2O9
• Molecular Weight: 949.45 g/mol
• Exact Mass: 948.77
• IUPAC Name: heptadecan-9-yl 4-[[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]carbonyloxypropyl]amino]-2,2,3,3-tetramethyl-4-oxobutanoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCOC(=O)OCC(CNC(=O)C(C)(C)C(C)(C)C(=O)OC(CCCCCCCC)CCCCCCCC)COC(=O)OCCCN(CC)CC
• InChI: InChI=1S/C56H104N2O9/c1-10-15-18-21-24-25-26-27-28-29-30-31-32-33-36-39-44-63-53(61)65-47-49(48-66-54(62)64-45-40-43-58(13-4)14-5)46-57-51(59)55(6,7)56(8,9)52(60)67-50(41-37-34-22-19-16-11-2)42-38-35-23-20-17-12-3/h24-25,27-28,49-50H,10-23,26,29-48H2,1-9H3,(H,57,59)/b25-24-,28-27-
• InChIKey: GDPXBRUHZUAETM-WGSVINMHSA-N
• XLogP: 15.04
• TPSA: 129.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 45
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	949.45
LogP ≤ 5	15.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 4-[[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]carbonyloxypropyl]amino]-2,2,3,3-tetramethyl-4-oxobutanoate?

The IUPAC name of heptadecan-9-yl 4-[[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]carbonyloxypropyl]amino]-2,2,3,3-tetramethyl-4-oxobutanoate (CID 162764423) is heptadecan-9-yl 4-[[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]carbonyloxypropyl]amino]-2,2,3,3-tetramethyl-4-oxobutanoate.

What is the SMILES notation for heptadecan-9-yl 4-[[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]carbonyloxypropyl]amino]-2,2,3,3-tetramethyl-4-oxobutanoate?

The canonical SMILES for heptadecan-9-yl 4-[[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]carbonyloxypropyl]amino]-2,2,3,3-tetramethyl-4-oxobutanoate is CCCCC/C=C\C/C=C\CCCCCCCCOC(=O)OCC(CNC(=O)C(C)(C)C(C)(C)C(=O)OC(CCCCCCCC)CCCCCCCC)COC(=O)OCCCN(CC)CC.

What is the InChIKey of heptadecan-9-yl 4-[[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]carbonyloxypropyl]amino]-2,2,3,3-tetramethyl-4-oxobutanoate?

The InChIKey is GDPXBRUHZUAETM-WGSVINMHSA-N. The full InChI is InChI=1S/C56H104N2O9/c1-10-15-18-21-24-25-26-27-28-29-30-31-32-33-36-39-44-63-53(61)65-47-49(48-66-54(62)64-45-40-43-58(13-4)14-5)46-57-51(59)55(6,7)56(8,9)52(60)67-50(41-37-34-22-19-16-11-2)42-38-35-23-20-17-12-3/h24-25,27-28,49-50H,10-23,26,29-48H2,1-9H3,(H,57,59)/b25-24-,28-27-.

What are the key properties of heptadecan-9-yl 4-[[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]carbonyloxypropyl]amino]-2,2,3,3-tetramethyl-4-oxobutanoate?

heptadecan-9-yl 4-[[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]carbonyloxypropyl]amino]-2,2,3,3-tetramethyl-4-oxobutanoate has a molecular weight of 949.45 g/mol, XLogP of 15.04, 45 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for heptadecan-9-yl 4-[[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoxy]carbonyloxypropyl]amino]-2,2,3,3-tetramethyl-4-oxobutanoate is sourced from PubChem (CID 162764423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).