[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] 2-[3-[2-(dimethylamino)ethoxycarbonylamino]-2-[(Z)-pent-2-enyl]cyclopentyl]acetate

C54H96N2O4 — CID 166495643

About [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] 2-[3-[2-(dimethylamino)ethoxycarbonylamino]-2-[(Z)-pent-2-enyl]cyclopentyl]acetate

[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] 2-[3-[2-(dimethylamino)ethoxycarbonylamino]-2-[(Z)-pent-2-enyl]cyclopentyl]acetate (PubChem CID 166495643) has the molecular formula C54H96N2O4 and a molecular weight of 837.37 g/mol. Its IUPAC name is [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] 2-[3-[2-(dimethylamino)ethoxycarbonylamino]-2-[(Z)-pent-2-enyl]cyclopentyl]acetate.

Molecular Properties

• Compound Name: [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] 2-[3-[2-(dimethylamino)ethoxycarbonylamino]-2-[(Z)-pent-2-enyl]cyclopentyl]acetate
• PubChem CID: 166495643
• Molecular Formula: C54H96N2O4
• Molecular Weight: 837.37 g/mol
• Exact Mass: 836.74
• IUPAC Name: [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] 2-[3-[2-(dimethylamino)ethoxycarbonylamino]-2-[(Z)-pent-2-enyl]cyclopentyl]acetate
• SMILES: CC/C=C\CC1C(CC(=O)OC(CCCCCCCC/C=C\C/C=C\CCCCC)CCCCCCCC/C=C\C/C=C\CCCCC)CCC1NC(=O)OCCN(C)C
• InChI: InChI=1S/C54H96N2O4/c1-6-9-12-14-16-18-20-22-24-26-28-30-32-34-36-39-41-50(42-40-37-35-33-31-29-27-25-23-21-19-17-15-13-10-7-2)60-53(57)48-49-44-45-52(51(49)43-38-11-8-3)55-54(58)59-47-46-56(4)5/h11,16-19,22-25,38,49-52H,6-10,12-15,20-21,26-37,39-48H2,1-5H3,(H,55,58)/b18-16-,19-17-,24-22-,25-23-,38-11-
• InChIKey: ASOLKFBXBXWZGH-WELQKYSFSA-N
• XLogP: 15.73
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 40
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.37
LogP ≤ 5	15.73
H-Bond Donors ≤ 5	1
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 [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] 2-[3-[2-(dimethylamino)ethoxycarbonylamino]-2-[(Z)-pent-2-enyl]cyclopentyl]acetate?

The IUPAC name of [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] 2-[3-[2-(dimethylamino)ethoxycarbonylamino]-2-[(Z)-pent-2-enyl]cyclopentyl]acetate (CID 166495643) is [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] 2-[3-[2-(dimethylamino)ethoxycarbonylamino]-2-[(Z)-pent-2-enyl]cyclopentyl]acetate.

What is the SMILES notation for [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] 2-[3-[2-(dimethylamino)ethoxycarbonylamino]-2-[(Z)-pent-2-enyl]cyclopentyl]acetate?

The canonical SMILES for [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] 2-[3-[2-(dimethylamino)ethoxycarbonylamino]-2-[(Z)-pent-2-enyl]cyclopentyl]acetate is CC/C=C\CC1C(CC(=O)OC(CCCCCCCC/C=C\C/C=C\CCCCC)CCCCCCCC/C=C\C/C=C\CCCCC)CCC1NC(=O)OCCN(C)C.

What is the InChIKey of [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] 2-[3-[2-(dimethylamino)ethoxycarbonylamino]-2-[(Z)-pent-2-enyl]cyclopentyl]acetate?

The InChIKey is ASOLKFBXBXWZGH-WELQKYSFSA-N. The full InChI is InChI=1S/C54H96N2O4/c1-6-9-12-14-16-18-20-22-24-26-28-30-32-34-36-39-41-50(42-40-37-35-33-31-29-27-25-23-21-19-17-15-13-10-7-2)60-53(57)48-49-44-45-52(51(49)43-38-11-8-3)55-54(58)59-47-46-56(4)5/h11,16-19,22-25,38,49-52H,6-10,12-15,20-21,26-37,39-48H2,1-5H3,(H,55,58)/b18-16-,19-17-,24-22-,25-23-,38-11-.

What are the key properties of [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] 2-[3-[2-(dimethylamino)ethoxycarbonylamino]-2-[(Z)-pent-2-enyl]cyclopentyl]acetate?

[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] 2-[3-[2-(dimethylamino)ethoxycarbonylamino]-2-[(Z)-pent-2-enyl]cyclopentyl]acetate has a molecular weight of 837.37 g/mol, XLogP of 15.73, 40 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] 2-[3-[2-(dimethylamino)ethoxycarbonylamino]-2-[(Z)-pent-2-enyl]cyclopentyl]acetate is sourced from PubChem (CID 166495643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).