(2E,8S,9Z)-8-[tert-butyl(dimethyl)silyl]oxyheptadeca-2,9-dien-4,6-diyn-1-ol

C23H38O2Si — CID 134974572

IUPAC(2E,8S,9Z)-8-[tert-butyl(dimethyl)silyl]oxyheptadeca-2,9-dien-4,6-diyn-1-ol
SMILESCCCCCCC/C=C\[C@@H](C#CC#C/C=C/CO)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H38O2Si/c1-7-8-9-10-11-13-16-19-22(20-17-14-12-15-18-21-24)25-26(5,6)23(2,3)4/h15-16,18-19,22,24H,7-11,13,21H2,1-6H3/b18-15+,19-16-/t22-/m0/s1
InChIKeyMXOADNBSNKWDFN-LNBJDYFSSA-N
MW374.64 g/mol
LogP5.85
Rot. Bonds10

About (2E,8S,9Z)-8-[tert-butyl(dimethyl)silyl]oxyheptadeca-2,9-dien-4,6-diyn-1-ol

(2E,8S,9Z)-8-[tert-butyl(dimethyl)silyl]oxyheptadeca-2,9-dien-4,6-diyn-1-ol (PubChem CID 134974572) has the molecular formula C23H38O2Si and a molecular weight of 374.64 g/mol. Its IUPAC name is (2E,8S,9Z)-8-[tert-butyl(dimethyl)silyl]oxyheptadeca-2,9-dien-4,6-diyn-1-ol.

Molecular Properties

Compound Name(2E,8S,9Z)-8-[tert-butyl(dimethyl)silyl]oxyheptadeca-2,9-dien-4,6-diyn-1-ol
PubChem CID134974572
Molecular FormulaC23H38O2Si
Molecular Weight374.64 g/mol
Exact Mass374.26
IUPAC Name(2E,8S,9Z)-8-[tert-butyl(dimethyl)silyl]oxyheptadeca-2,9-dien-4,6-diyn-1-ol
SMILESCCCCCCC/C=C\[C@@H](C#CC#C/C=C/CO)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H38O2Si/c1-7-8-9-10-11-13-16-19-22(20-17-14-12-15-18-21-24)25-26(5,6)23(2,3)4/h15-16,18-19,22,24H,7-11,13,21H2,1-6H3/b18-15+,19-16-/t22-/m0/s1
InChIKeyMXOADNBSNKWDFN-LNBJDYFSSA-N
XLogP5.85
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.64
LogP ≤ 55.85
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(6R,7E,16Z)-pentacosa-7,16-dien-2,4-diyne-1,6-diol
CID 11245738
18-[(E)-1-[tert-butyl(dimethyl)silyl]prop-1-en-2-yl]-19-methylicosa-1,18-dien-4,8,14-triyn-3-ol
CID 11374361
(E,3R,4S)-3-methyl-1-tri(propan-2-yl)silyldec-5-en-1-yn-4-ol
CID 11674197
[(Z,3S)-1-bromododec-4-en-1-yn-3-yl]oxy-tert-butyl-dimethylsilane
CID 24777979
(E,4R)-8-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-1-trimethylsilyloct-5-en-1-yn-4-ol
CID 25146570
(3R)-12-trimethylsilyldodec-4-en-1-yn-3-ol
CID 91239160
(E,1R)-1-[tert-butyl(dimethyl)silyl]dec-2-en-1-ol
CID 101851102
(2E,6S,8Z,11Z)-1-[tert-butyl(dimethyl)silyl]oxytetradeca-2,8,11-trien-4-yn-6-ol
CID 102518304
(Z)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylnon-2-en-1-ol
CID 134846881
(6E,10E)-7,11,15-trimethyl-5-tri(propan-2-yl)silyloxyhexadeca-6,10,14-trien-2-yn-1-ol
CID 134875012
(Z)-5-[tert-butyl(dimethyl)silyl]oxy-7-iodopentadec-6-en-2,10-diyn-1-ol
CID 134887156
(4E,6S,8E)-12-[tert-butyl(dimethyl)silyl]oxydodeca-4,8-dien-2,10-diyn-6-ol
CID 134972072

Frequently Asked Questions

What is the IUPAC name of (2E,8S,9Z)-8-[tert-butyl(dimethyl)silyl]oxyheptadeca-2,9-dien-4,6-diyn-1-ol?
The IUPAC name of (2E,8S,9Z)-8-[tert-butyl(dimethyl)silyl]oxyheptadeca-2,9-dien-4,6-diyn-1-ol (CID 134974572) is (2E,8S,9Z)-8-[tert-butyl(dimethyl)silyl]oxyheptadeca-2,9-dien-4,6-diyn-1-ol.
What is the SMILES notation for (2E,8S,9Z)-8-[tert-butyl(dimethyl)silyl]oxyheptadeca-2,9-dien-4,6-diyn-1-ol?
The canonical SMILES for (2E,8S,9Z)-8-[tert-butyl(dimethyl)silyl]oxyheptadeca-2,9-dien-4,6-diyn-1-ol is CCCCCCC/C=C\[C@@H](C#CC#C/C=C/CO)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2E,8S,9Z)-8-[tert-butyl(dimethyl)silyl]oxyheptadeca-2,9-dien-4,6-diyn-1-ol?
The InChIKey is MXOADNBSNKWDFN-LNBJDYFSSA-N. The full InChI is InChI=1S/C23H38O2Si/c1-7-8-9-10-11-13-16-19-22(20-17-14-12-15-18-21-24)25-26(5,6)23(2,3)4/h15-16,18-19,22,24H,7-11,13,21H2,1-6H3/b18-15+,19-16-/t22-/m0/s1.
What are the key properties of (2E,8S,9Z)-8-[tert-butyl(dimethyl)silyl]oxyheptadeca-2,9-dien-4,6-diyn-1-ol?
(2E,8S,9Z)-8-[tert-butyl(dimethyl)silyl]oxyheptadeca-2,9-dien-4,6-diyn-1-ol has a molecular weight of 374.64 g/mol, XLogP of 5.85, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,8S,9Z)-8-[tert-butyl(dimethyl)silyl]oxyheptadeca-2,9-dien-4,6-diyn-1-ol is sourced from PubChem (CID 134974572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).