(E)-6-[tert-butyl(dimethyl)silyl]oxy-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-7-enoic acid

C20H39BO5Si — CID 174052210

IUPAC(E)-6-[tert-butyl(dimethyl)silyl]oxy-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-7-enoic acid
SMILESCC1(C)OB(/C=C/C(CCCCC(=O)O)O[Si](C)(C)C(C)(C)C)OC1(C)C
InChIInChI=1S/C20H39BO5Si/c1-18(2,3)27(8,9)24-16(12-10-11-13-17(22)23)14-15-21-25-19(4,5)20(6,7)26-21/h14-16H,10-13H2,1-9H3,(H,22,23)/b15-14+
InChIKeyXJLVYCSRKINHFK-CCEZHUSRSA-N
MW398.43 g/mol
LogP5.21
Rot. Bonds9

About (E)-6-[tert-butyl(dimethyl)silyl]oxy-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-7-enoic acid

(E)-6-[tert-butyl(dimethyl)silyl]oxy-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-7-enoic acid (PubChem CID 174052210) has the molecular formula C20H39BO5Si and a molecular weight of 398.43 g/mol. Its IUPAC name is (E)-6-[tert-butyl(dimethyl)silyl]oxy-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-7-enoic acid.

Molecular Properties

Compound Name(E)-6-[tert-butyl(dimethyl)silyl]oxy-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-7-enoic acid
PubChem CID174052210
Molecular FormulaC20H39BO5Si
Molecular Weight398.43 g/mol
Exact Mass398.27
IUPAC Name(E)-6-[tert-butyl(dimethyl)silyl]oxy-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-7-enoic acid
SMILESCC1(C)OB(/C=C/C(CCCCC(=O)O)O[Si](C)(C)C(C)(C)C)OC1(C)C
InChIInChI=1S/C20H39BO5Si/c1-18(2,3)27(8,9)24-16(12-10-11-13-17(22)23)14-15-21-25-19(4,5)20(6,7)26-21/h14-16H,10-13H2,1-9H3,(H,22,23)/b15-14+
InChIKeyXJLVYCSRKINHFK-CCEZHUSRSA-N
XLogP5.21
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.43
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-7-enoate
CID 168934245
methyl 9-[tert-butyl(dimethyl)silyl]oxy-10-oxodecanoate
CID 11843719
methyl (E,4S,11R)-4-[tert-butyl(dimethyl)silyl]oxy-11-hydroxydodec-2-enoate
CID 102461121
(Z)-7-[(1R,2R,5S)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-hydroxycyclopent-3-en-1-yl]hept-5-enoic acid
CID 10972422
tert-butyl-(1-iodooct-1-en-3-yloxy)-dimethylsilane
CID 53400857
tert-butyl-[(E)-1-iodo-7,7-dimethyloct-1-en-3-yl]oxy-dimethylsilane
CID 22768571
methyl (E,5R)-7-bromo-5-[tert-butyl(dimethyl)silyl]oxyhept-6-enoate
CID 89058029
4-[tert-butyl(dimethyl)silyl]oxyoct-2-enal
CID 71343055
(6E,11Z)-9-acetyl-5-[tert-butyl(dimethyl)silyl]oxy-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadeca-6,11-dienoic acid
CID 100959403
2-[(E)-3-heptan-2-yloxyhept-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 144994429
(9Z,12Z,15Z)-17-[tert-butyl(dimethyl)silyl]oxyoctadeca-9,12,15-trienoic acid
CID 100938118
ethyl (Z,4S)-4-[tert-butyl(dimethyl)silyl]oxyoct-2-enoate
CID 56641063

Frequently Asked Questions

What is the IUPAC name of (E)-6-[tert-butyl(dimethyl)silyl]oxy-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-7-enoic acid?
The IUPAC name of (E)-6-[tert-butyl(dimethyl)silyl]oxy-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-7-enoic acid (CID 174052210) is (E)-6-[tert-butyl(dimethyl)silyl]oxy-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-7-enoic acid.
What is the SMILES notation for (E)-6-[tert-butyl(dimethyl)silyl]oxy-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-7-enoic acid?
The canonical SMILES for (E)-6-[tert-butyl(dimethyl)silyl]oxy-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-7-enoic acid is CC1(C)OB(/C=C/C(CCCCC(=O)O)O[Si](C)(C)C(C)(C)C)OC1(C)C.
What is the InChIKey of (E)-6-[tert-butyl(dimethyl)silyl]oxy-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-7-enoic acid?
The InChIKey is XJLVYCSRKINHFK-CCEZHUSRSA-N. The full InChI is InChI=1S/C20H39BO5Si/c1-18(2,3)27(8,9)24-16(12-10-11-13-17(22)23)14-15-21-25-19(4,5)20(6,7)26-21/h14-16H,10-13H2,1-9H3,(H,22,23)/b15-14+.
What are the key properties of (E)-6-[tert-butyl(dimethyl)silyl]oxy-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-7-enoic acid?
(E)-6-[tert-butyl(dimethyl)silyl]oxy-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-7-enoic acid has a molecular weight of 398.43 g/mol, XLogP of 5.21, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[tert-butyl(dimethyl)silyl]oxy-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-7-enoic acid is sourced from PubChem (CID 174052210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).