[3,3-bis[(9Z,12Z)-octadeca-9,12-dienyl]cyclopentyl]oxy-tert-butyl-dimethylsilane

C47H88OSi — CID 140956890

IUPAC[3,3-bis[(9Z,12Z)-octadeca-9,12-dienyl]cyclopentyl]oxy-tert-butyl-dimethylsilane
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)CCC(O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C47H88OSi/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-41-47(43-40-45(44-47)48-49(6,7)46(3,4)5)42-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-2/h16-19,22-25,45H,8-15,20-21,26-44H2,1-7H3/b18-16-,19-17-,24-22-,25-23-
InChIKeyOFANVNLUWYMOCW-HBZIWDQGSA-N
MW697.31 g/mol
LogP16.95
Rot. Bonds32

About [3,3-bis[(9Z,12Z)-octadeca-9,12-dienyl]cyclopentyl]oxy-tert-butyl-dimethylsilane

[3,3-bis[(9Z,12Z)-octadeca-9,12-dienyl]cyclopentyl]oxy-tert-butyl-dimethylsilane (PubChem CID 140956890) has the molecular formula C47H88OSi and a molecular weight of 697.31 g/mol. Its IUPAC name is [3,3-bis[(9Z,12Z)-octadeca-9,12-dienyl]cyclopentyl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[3,3-bis[(9Z,12Z)-octadeca-9,12-dienyl]cyclopentyl]oxy-tert-butyl-dimethylsilane
PubChem CID140956890
Molecular FormulaC47H88OSi
Molecular Weight697.31 g/mol
Exact Mass696.66
IUPAC Name[3,3-bis[(9Z,12Z)-octadeca-9,12-dienyl]cyclopentyl]oxy-tert-butyl-dimethylsilane
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)CCC(O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C47H88OSi/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-41-47(43-40-45(44-47)48-49(6,7)46(3,4)5)42-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-2/h16-19,22-25,45H,8-15,20-21,26-44H2,1-7H3/b18-16-,19-17-,24-22-,25-23-
InChIKeyOFANVNLUWYMOCW-HBZIWDQGSA-N
XLogP16.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds32
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.31
LogP ≤ 516.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [3,3-bis[(9Z,12Z)-octadeca-9,12-dienyl]cyclopentyl]oxy-tert-butyl-dimethylsilane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3,3-bis[(9Z,12Z)-octadeca-9,12-dienyl]cyclopentyl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [3,3-bis[(9Z,12Z)-octadeca-9,12-dienyl]cyclopentyl]oxy-tert-butyl-dimethylsilane (CID 140956890) is [3,3-bis[(9Z,12Z)-octadeca-9,12-dienyl]cyclopentyl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [3,3-bis[(9Z,12Z)-octadeca-9,12-dienyl]cyclopentyl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [3,3-bis[(9Z,12Z)-octadeca-9,12-dienyl]cyclopentyl]oxy-tert-butyl-dimethylsilane is CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)CCC(O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of [3,3-bis[(9Z,12Z)-octadeca-9,12-dienyl]cyclopentyl]oxy-tert-butyl-dimethylsilane?
The InChIKey is OFANVNLUWYMOCW-HBZIWDQGSA-N. The full InChI is InChI=1S/C47H88OSi/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-41-47(43-40-45(44-47)48-49(6,7)46(3,4)5)42-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-2/h16-19,22-25,45H,8-15,20-21,26-44H2,1-7H3/b18-16-,19-17-,24-22-,25-23-.
What are the key properties of [3,3-bis[(9Z,12Z)-octadeca-9,12-dienyl]cyclopentyl]oxy-tert-butyl-dimethylsilane?
[3,3-bis[(9Z,12Z)-octadeca-9,12-dienyl]cyclopentyl]oxy-tert-butyl-dimethylsilane has a molecular weight of 697.31 g/mol, XLogP of 16.95, 32 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-bis[(9Z,12Z)-octadeca-9,12-dienyl]cyclopentyl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 140956890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).