(6Z,9Z,28Z,31Z)-19-[4-(dimethylamino)cyclohexyl]oxyheptatriaconta-6,9,28,31-tetraen-19-ol

C45H83NO2 — CID 134314266

About (6Z,9Z,28Z,31Z)-19-[4-(dimethylamino)cyclohexyl]oxyheptatriaconta-6,9,28,31-tetraen-19-ol

(6Z,9Z,28Z,31Z)-19-[4-(dimethylamino)cyclohexyl]oxyheptatriaconta-6,9,28,31-tetraen-19-ol (PubChem CID 134314266) has the molecular formula C45H83NO2 and a molecular weight of 670.16 g/mol. Its IUPAC name is (6Z,9Z,28Z,31Z)-19-[4-(dimethylamino)cyclohexyl]oxyheptatriaconta-6,9,28,31-tetraen-19-ol.

Molecular Properties

• Compound Name: (6Z,9Z,28Z,31Z)-19-[4-(dimethylamino)cyclohexyl]oxyheptatriaconta-6,9,28,31-tetraen-19-ol
• PubChem CID: 134314266
• Molecular Formula: C45H83NO2
• Molecular Weight: 670.16 g/mol
• Exact Mass: 669.64
• IUPAC Name: (6Z,9Z,28Z,31Z)-19-[4-(dimethylamino)cyclohexyl]oxyheptatriaconta-6,9,28,31-tetraen-19-ol
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCC(O)(CCCCCCCC/C=C\C/C=C\CCCCC)OC1CCC(N(C)C)CC1
• InChI: InChI=1S/C45H83NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-45(47,48-44-39-37-43(38-40-44)46(3)4)42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,43-44,47H,5-12,17-18,23-42H2,1-4H3/b15-13-,16-14-,21-19-,22-20-
• InChIKey: GKFMHTFUSDZNKB-KWXKLSQISA-N
• XLogP: 13.97
• TPSA: 32.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 33
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.16
LogP ≤ 5	13.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6Z,9Z,28Z,31Z)-19-[4-(dimethylamino)cyclohexyl]oxyheptatriaconta-6,9,28,31-tetraen-19-ol?

The IUPAC name of (6Z,9Z,28Z,31Z)-19-[4-(dimethylamino)cyclohexyl]oxyheptatriaconta-6,9,28,31-tetraen-19-ol (CID 134314266) is (6Z,9Z,28Z,31Z)-19-[4-(dimethylamino)cyclohexyl]oxyheptatriaconta-6,9,28,31-tetraen-19-ol.

What is the SMILES notation for (6Z,9Z,28Z,31Z)-19-[4-(dimethylamino)cyclohexyl]oxyheptatriaconta-6,9,28,31-tetraen-19-ol?

The canonical SMILES for (6Z,9Z,28Z,31Z)-19-[4-(dimethylamino)cyclohexyl]oxyheptatriaconta-6,9,28,31-tetraen-19-ol is CCCCC/C=C\C/C=C\CCCCCCCCC(O)(CCCCCCCC/C=C\C/C=C\CCCCC)OC1CCC(N(C)C)CC1.

What is the InChIKey of (6Z,9Z,28Z,31Z)-19-[4-(dimethylamino)cyclohexyl]oxyheptatriaconta-6,9,28,31-tetraen-19-ol?

The InChIKey is GKFMHTFUSDZNKB-KWXKLSQISA-N. The full InChI is InChI=1S/C45H83NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-45(47,48-44-39-37-43(38-40-44)46(3)4)42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,43-44,47H,5-12,17-18,23-42H2,1-4H3/b15-13-,16-14-,21-19-,22-20-.

What are the key properties of (6Z,9Z,28Z,31Z)-19-[4-(dimethylamino)cyclohexyl]oxyheptatriaconta-6,9,28,31-tetraen-19-ol?

(6Z,9Z,28Z,31Z)-19-[4-(dimethylamino)cyclohexyl]oxyheptatriaconta-6,9,28,31-tetraen-19-ol has a molecular weight of 670.16 g/mol, XLogP of 13.97, 33 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z,9Z,28Z,31Z)-19-[4-(dimethylamino)cyclohexyl]oxyheptatriaconta-6,9,28,31-tetraen-19-ol is sourced from PubChem (CID 134314266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).