dodecyl N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate

C61H86N2O11 — CID 3691290

About dodecyl N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate

dodecyl N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate (PubChem CID 3691290) has the molecular formula C61H86N2O11 and a molecular weight of 1023.36 g/mol. Its IUPAC name is dodecyl N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate.

Molecular Properties

• Compound Name: dodecyl N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate
• PubChem CID: 3691290
• Molecular Formula: C61H86N2O11
• Molecular Weight: 1023.36 g/mol
• Exact Mass: 1022.62
• IUPAC Name: dodecyl N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate
• SMILES: C=CCOC12Oc3ccc(Oc4ccc(-c5ccccc5)cc4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC4CCCCO4)CC1N(CCOCCO)C(=O)OCCCCCCCCCCCC)C32
• InChI: InChI=1S/C61H86N2O11/c1-3-5-6-7-8-9-10-11-12-21-40-70-60(67)63(34-41-68-42-37-66)56-45-54(62-74-57-27-18-22-39-69-57)52-43-48(25-16-19-35-64)51(26-17-20-36-65)58-53-44-50(32-33-55(53)73-61(56,59(52)58)71-38-4-2)72-49-30-28-47(29-31-49)46-23-14-13-15-24-46/h4,13-15,23-24,28-33,43-44,48,51,56-59,64-66H,2-3,5-12,16-22,25-27,34-42,45H2,1H3
• InChIKey: FFNCZIZZTWVHDV-UHFFFAOYSA-N
• XLogP: 12.67
• TPSA: 157.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 33
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1023.36
LogP ≤ 5	12.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dodecyl N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate?

The IUPAC name of dodecyl N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate (CID 3691290) is dodecyl N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate.

What is the SMILES notation for dodecyl N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate?

The canonical SMILES for dodecyl N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate is C=CCOC12Oc3ccc(Oc4ccc(-c5ccccc5)cc4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC4CCCCO4)CC1N(CCOCCO)C(=O)OCCCCCCCCCCCC)C32.

What is the InChIKey of dodecyl N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate?

The InChIKey is FFNCZIZZTWVHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H86N2O11/c1-3-5-6-7-8-9-10-11-12-21-40-70-60(67)63(34-41-68-42-37-66)56-45-54(62-74-57-27-18-22-39-69-57)52-43-48(25-16-19-35-64)51(26-17-20-36-65)58-53-44-50(32-33-55(53)73-61(56,59(52)58)71-38-4-2)72-49-30-28-47(29-31-49)46-23-14-13-15-24-46/h4,13-15,23-24,28-33,43-44,48,51,56-59,64-66H,2-3,5-12,16-22,25-27,34-42,45H2,1H3.

What are the key properties of dodecyl N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate?

dodecyl N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate has a molecular weight of 1023.36 g/mol, XLogP of 12.67, 33 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for dodecyl N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate is sourced from PubChem (CID 3691290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).