(2E,4Z)-7-[tert-butyl(dimethyl)silyl]oxy-5-methylnona-2,4,8-trienoic acid

C16H28O3Si — CID 11449346

IUPAC(2E,4Z)-7-[tert-butyl(dimethyl)silyl]oxy-5-methylnona-2,4,8-trienoic acid
SMILESC=CC(C/C(C)=C\C=C\C(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H28O3Si/c1-8-14(19-20(6,7)16(3,4)5)12-13(2)10-9-11-15(17)18/h8-11,14H,1,12H2,2-7H3,(H,17,18)/b11-9+,13-10-
InChIKeyHQICVHVSFUGVQE-QXGKOBNPSA-N
MW296.48 g/mol
LogP4.54
Rot. Bonds7

About (2E,4Z)-7-[tert-butyl(dimethyl)silyl]oxy-5-methylnona-2,4,8-trienoic acid

(2E,4Z)-7-[tert-butyl(dimethyl)silyl]oxy-5-methylnona-2,4,8-trienoic acid (PubChem CID 11449346) has the molecular formula C16H28O3Si and a molecular weight of 296.48 g/mol. Its IUPAC name is (2E,4Z)-7-[tert-butyl(dimethyl)silyl]oxy-5-methylnona-2,4,8-trienoic acid.

Molecular Properties

Compound Name(2E,4Z)-7-[tert-butyl(dimethyl)silyl]oxy-5-methylnona-2,4,8-trienoic acid
PubChem CID11449346
Molecular FormulaC16H28O3Si
Molecular Weight296.48 g/mol
Exact Mass296.18
IUPAC Name(2E,4Z)-7-[tert-butyl(dimethyl)silyl]oxy-5-methylnona-2,4,8-trienoic acid
SMILESC=CC(C/C(C)=C\C=C\C(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H28O3Si/c1-8-14(19-20(6,7)16(3,4)5)12-13(2)10-9-11-15(17)18/h8-11,14H,1,12H2,2-7H3,(H,17,18)/b11-9+,13-10-
InChIKeyHQICVHVSFUGVQE-QXGKOBNPSA-N
XLogP4.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.48
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(13s,2e,4e,9e,11e)-13-t-Butyldimethylsilyloxy-2,4,9,11-tetradecatetraenoic acid
CID 129706294
(2Z,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methylocta-2,4-dienoic acid
CID 134965983
(E)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoic acid
CID 12723171
(R,E)-5-((tert-butyldimethylsilyl)oxy)hex-2-enoic acid
CID 10955805
(S,E)-5-((tert-butyldimethylsilyl)oxy)hex-2-enoic acid
CID 11149233
(Z)-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enoic acid
CID 11379902
(2Z,4E,6R,7S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylnona-2,4-dienoic acid
CID 11718899
(2E,4E,7S,8E,10E,14S)-8,14-dimethyl-7-triethylsilyloxyhexadeca-2,4,8,10-tetraenoic acid
CID 15297449
(2E,7S)-7-tri(propan-2-yl)silyloxynona-2,8-dienoic acid
CID 46849960
(2Z,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylocta-2,7-dienoic acid
CID 71816827
5-[Tert-butyl(dimethyl)silyl]oxy-8-trimethylsilyloct-2-en-7-ynoic acid
CID 90947732
(2Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethylhepta-2,6-dienoic acid
CID 101955136

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-7-[tert-butyl(dimethyl)silyl]oxy-5-methylnona-2,4,8-trienoic acid?
The IUPAC name of (2E,4Z)-7-[tert-butyl(dimethyl)silyl]oxy-5-methylnona-2,4,8-trienoic acid (CID 11449346) is (2E,4Z)-7-[tert-butyl(dimethyl)silyl]oxy-5-methylnona-2,4,8-trienoic acid.
What is the SMILES notation for (2E,4Z)-7-[tert-butyl(dimethyl)silyl]oxy-5-methylnona-2,4,8-trienoic acid?
The canonical SMILES for (2E,4Z)-7-[tert-butyl(dimethyl)silyl]oxy-5-methylnona-2,4,8-trienoic acid is C=CC(C/C(C)=C\C=C\C(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2E,4Z)-7-[tert-butyl(dimethyl)silyl]oxy-5-methylnona-2,4,8-trienoic acid?
The InChIKey is HQICVHVSFUGVQE-QXGKOBNPSA-N. The full InChI is InChI=1S/C16H28O3Si/c1-8-14(19-20(6,7)16(3,4)5)12-13(2)10-9-11-15(17)18/h8-11,14H,1,12H2,2-7H3,(H,17,18)/b11-9+,13-10-.
What are the key properties of (2E,4Z)-7-[tert-butyl(dimethyl)silyl]oxy-5-methylnona-2,4,8-trienoic acid?
(2E,4Z)-7-[tert-butyl(dimethyl)silyl]oxy-5-methylnona-2,4,8-trienoic acid has a molecular weight of 296.48 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-7-[tert-butyl(dimethyl)silyl]oxy-5-methylnona-2,4,8-trienoic acid is sourced from PubChem (CID 11449346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).