(4S,13Z,16Z)-1-[tert-butyl(dimethyl)silyl]oxydocosa-13,16-dien-4-ol

C28H56O2Si — CID 125481290

IUPAC(4S,13Z,16Z)-1-[tert-butyl(dimethyl)silyl]oxydocosa-13,16-dien-4-ol
SMILESCCCCC/C=C\C/C=C\CCCCCCCC[C@H](O)CCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H56O2Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-27(29)25-23-26-30-31(5,6)28(2,3)4/h11-12,14-15,27,29H,7-10,13,16-26H2,1-6H3/b12-11-,15-14-/t27-/m0/s1
InChIKeyXQAAAHWMPUZYCS-FKJBPEEJSA-N
MW452.84 g/mol
LogP9.35
Rot. Bonds20

About (4S,13Z,16Z)-1-[tert-butyl(dimethyl)silyl]oxydocosa-13,16-dien-4-ol

(4S,13Z,16Z)-1-[tert-butyl(dimethyl)silyl]oxydocosa-13,16-dien-4-ol (PubChem CID 125481290) has the molecular formula C28H56O2Si and a molecular weight of 452.84 g/mol. Its IUPAC name is (4S,13Z,16Z)-1-[tert-butyl(dimethyl)silyl]oxydocosa-13,16-dien-4-ol.

Molecular Properties

Compound Name(4S,13Z,16Z)-1-[tert-butyl(dimethyl)silyl]oxydocosa-13,16-dien-4-ol
PubChem CID125481290
Molecular FormulaC28H56O2Si
Molecular Weight452.84 g/mol
Exact Mass452.40
IUPAC Name(4S,13Z,16Z)-1-[tert-butyl(dimethyl)silyl]oxydocosa-13,16-dien-4-ol
SMILESCCCCC/C=C\C/C=C\CCCCCCCC[C@H](O)CCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H56O2Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-27(29)25-23-26-30-31(5,6)28(2,3)4/h11-12,14-15,27,29H,7-10,13,16-26H2,1-6H3/b12-11-,15-14-/t27-/m0/s1
InChIKeyXQAAAHWMPUZYCS-FKJBPEEJSA-N
XLogP9.35
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.84
LogP ≤ 59.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (4S,13Z,16Z)-1-[tert-butyl(dimethyl)silyl]oxydocosa-13,16-dien-4-ol with MolForge

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

Launch Full Analysis

Related Compounds

(3S)-1-[tert-butyl(dimethyl)silyl]oxydecan-3-ol
CID 125490283
tert-butyl-dimethyl-[(Z)-tetracos-15-enoxy]silane
CID 6430267
tert-butyl-[(Z)-icos-5-enoxy]-dimethylsilane
CID 6430269
tert-butyl-dimethyl-[(E)-octadec-6-enoxy]silane
CID 6430282
(E)-1-[tert-butyl(dimethyl)silyl]oxyundec-5-en-2-ol
CID 100961334
18-[tert-butyl(dimethyl)silyl]oxyoctadec-9-en-7-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 162391434
tert-butyl-[(E)-12,12-difluorododec-4-enoxy]-dimethylsilane
CID 59708132
1-[tert-butyl(dimethyl)silyl]oxyhenicosan-2-ol
CID 168831338
(2R)-1-[tert-butyl(dimethyl)silyl]oxyundecan-2-ol
CID 11266641
octacos-21-en-10-ol
CID 163011476
tert-butyl-[(10E,12Z)-hexadeca-10,12-dienoxy]-dimethylsilane
CID 11371613
(Z,5S,6S)-12-[tert-butyl(dimethyl)silyl]oxydodec-7-ene-5,6-diol
CID 10853935

Frequently Asked Questions

What is the IUPAC name of (4S,13Z,16Z)-1-[tert-butyl(dimethyl)silyl]oxydocosa-13,16-dien-4-ol?
The IUPAC name of (4S,13Z,16Z)-1-[tert-butyl(dimethyl)silyl]oxydocosa-13,16-dien-4-ol (CID 125481290) is (4S,13Z,16Z)-1-[tert-butyl(dimethyl)silyl]oxydocosa-13,16-dien-4-ol.
What is the SMILES notation for (4S,13Z,16Z)-1-[tert-butyl(dimethyl)silyl]oxydocosa-13,16-dien-4-ol?
The canonical SMILES for (4S,13Z,16Z)-1-[tert-butyl(dimethyl)silyl]oxydocosa-13,16-dien-4-ol is CCCCC/C=C\C/C=C\CCCCCCCC[C@H](O)CCCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4S,13Z,16Z)-1-[tert-butyl(dimethyl)silyl]oxydocosa-13,16-dien-4-ol?
The InChIKey is XQAAAHWMPUZYCS-FKJBPEEJSA-N. The full InChI is InChI=1S/C28H56O2Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-27(29)25-23-26-30-31(5,6)28(2,3)4/h11-12,14-15,27,29H,7-10,13,16-26H2,1-6H3/b12-11-,15-14-/t27-/m0/s1.
What are the key properties of (4S,13Z,16Z)-1-[tert-butyl(dimethyl)silyl]oxydocosa-13,16-dien-4-ol?
(4S,13Z,16Z)-1-[tert-butyl(dimethyl)silyl]oxydocosa-13,16-dien-4-ol has a molecular weight of 452.84 g/mol, XLogP of 9.35, 20 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,13Z,16Z)-1-[tert-butyl(dimethyl)silyl]oxydocosa-13,16-dien-4-ol is sourced from PubChem (CID 125481290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).