(2Z,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylocta-2,4-dienoic acid

C16H30O3Si — CID 138969645

IUPAC(2Z,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylocta-2,4-dienoic acid
SMILESCC(=C/C(=O)O)/C=C(\C)C[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H30O3Si/c1-12(9-13(2)11-15(17)18)10-14(3)19-20(7,8)16(4,5)6/h9,11,14H,10H2,1-8H3,(H,17,18)/b12-9+,13-11-/t14-/m0/s1
InChIKeyWPMUHRRNMICEMI-NNUWOCQISA-N
MW298.50 g/mol
LogP4.76
Rot. Bonds6

About (2Z,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylocta-2,4-dienoic acid

(2Z,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylocta-2,4-dienoic acid (PubChem CID 138969645) has the molecular formula C16H30O3Si and a molecular weight of 298.50 g/mol. Its IUPAC name is (2Z,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylocta-2,4-dienoic acid.

Molecular Properties

Compound Name(2Z,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylocta-2,4-dienoic acid
PubChem CID138969645
Molecular FormulaC16H30O3Si
Molecular Weight298.50 g/mol
Exact Mass298.20
IUPAC Name(2Z,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylocta-2,4-dienoic acid
SMILESCC(=C/C(=O)O)/C=C(\C)C[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H30O3Si/c1-12(9-13(2)11-15(17)18)10-14(3)19-20(7,8)16(4,5)6/h9,11,14H,10H2,1-8H3,(H,17,18)/b12-9+,13-11-/t14-/m0/s1
InChIKeyWPMUHRRNMICEMI-NNUWOCQISA-N
XLogP4.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.50
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylocta-2,4-dienoic acid?
The IUPAC name of (2Z,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylocta-2,4-dienoic acid (CID 138969645) is (2Z,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylocta-2,4-dienoic acid.
What is the SMILES notation for (2Z,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylocta-2,4-dienoic acid?
The canonical SMILES for (2Z,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylocta-2,4-dienoic acid is CC(=C/C(=O)O)/C=C(\C)C[C@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2Z,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylocta-2,4-dienoic acid?
The InChIKey is WPMUHRRNMICEMI-NNUWOCQISA-N. The full InChI is InChI=1S/C16H30O3Si/c1-12(9-13(2)11-15(17)18)10-14(3)19-20(7,8)16(4,5)6/h9,11,14H,10H2,1-8H3,(H,17,18)/b12-9+,13-11-/t14-/m0/s1.
What are the key properties of (2Z,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylocta-2,4-dienoic acid?
(2Z,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylocta-2,4-dienoic acid has a molecular weight of 298.50 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylocta-2,4-dienoic acid is sourced from PubChem (CID 138969645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).