methyl (Z,4R)-4-benzyl-5-[dimethyl(2-methylpentan-2-yl)silyl]oxy-2-fluoropent-2-enoate

C21H33FO3Si — CID 70365593

IUPACmethyl (Z,4R)-4-benzyl-5-[dimethyl(2-methylpentan-2-yl)silyl]oxy-2-fluoropent-2-enoate
SMILESCCCC(C)(C)[Si](C)(C)OC[C@@H](/C=C(\F)C(=O)OC)Cc1ccccc1
InChIInChI=1S/C21H33FO3Si/c1-7-13-21(2,3)26(5,6)25-16-18(15-19(22)20(23)24-4)14-17-11-9-8-10-12-17/h8-12,15,18H,7,13-14,16H2,1-6H3/b19-15-/t18-/m1/s1
InChIKeyLJDQQIOFEGVECG-UFSZVFTQSA-N
MW380.58 g/mol
LogP5.67
Rot. Bonds10

About methyl (Z,4R)-4-benzyl-5-[dimethyl(2-methylpentan-2-yl)silyl]oxy-2-fluoropent-2-enoate

methyl (Z,4R)-4-benzyl-5-[dimethyl(2-methylpentan-2-yl)silyl]oxy-2-fluoropent-2-enoate (PubChem CID 70365593) has the molecular formula C21H33FO3Si and a molecular weight of 380.58 g/mol. Its IUPAC name is methyl (Z,4R)-4-benzyl-5-[dimethyl(2-methylpentan-2-yl)silyl]oxy-2-fluoropent-2-enoate.

Molecular Properties

Compound Namemethyl (Z,4R)-4-benzyl-5-[dimethyl(2-methylpentan-2-yl)silyl]oxy-2-fluoropent-2-enoate
PubChem CID70365593
Molecular FormulaC21H33FO3Si
Molecular Weight380.58 g/mol
Exact Mass380.22
IUPAC Namemethyl (Z,4R)-4-benzyl-5-[dimethyl(2-methylpentan-2-yl)silyl]oxy-2-fluoropent-2-enoate
SMILESCCCC(C)(C)[Si](C)(C)OC[C@@H](/C=C(\F)C(=O)OC)Cc1ccccc1
InChIInChI=1S/C21H33FO3Si/c1-7-13-21(2,3)26(5,6)25-16-18(15-19(22)20(23)24-4)14-17-11-9-8-10-12-17/h8-12,15,18H,7,13-14,16H2,1-6H3/b19-15-/t18-/m1/s1
InChIKeyLJDQQIOFEGVECG-UFSZVFTQSA-N
XLogP5.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.58
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (Z,4R)-4-benzyl-5-[dimethyl(2-methylpentan-2-yl)silyl]oxy-2-fluoropent-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

Octyl Cinnamate
CID 5273468
trans-Cinnamic acid dodecyl ester
CID 21304262
benzyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate
CID 14923838
docosyl (E)-3-phenylprop-2-enoate
CID 101687173
Docosyl 3-phenylprop-2-enoate
CID 86182202
methyl (2E,5S,6R,7E)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-8-phenylocta-2,7-dienoate
CID 9969677
trans-(3-Trifluoromethyl)cinnamic acid, nonyl ester
CID 5353020
trans-(3-Trifluoromethyl)cinnamin acid, undecyl ester
CID 5353024
trans-(3-Trifluoromethyl)cinnamin acid, heptadecyl ester
CID 5353027
trans-3-(Trifluoromethyl)cinnamic acid, octyl ester
CID 5353214
trans-3-(Trifluoromethyl)cinnamic acid, decyl ester
CID 5353215
trans-3-(Trifluoromethyl)cinnamic acid, tridecyl ester
CID 5353217

Frequently Asked Questions

What is the IUPAC name of methyl (Z,4R)-4-benzyl-5-[dimethyl(2-methylpentan-2-yl)silyl]oxy-2-fluoropent-2-enoate?
The IUPAC name of methyl (Z,4R)-4-benzyl-5-[dimethyl(2-methylpentan-2-yl)silyl]oxy-2-fluoropent-2-enoate (CID 70365593) is methyl (Z,4R)-4-benzyl-5-[dimethyl(2-methylpentan-2-yl)silyl]oxy-2-fluoropent-2-enoate.
What is the SMILES notation for methyl (Z,4R)-4-benzyl-5-[dimethyl(2-methylpentan-2-yl)silyl]oxy-2-fluoropent-2-enoate?
The canonical SMILES for methyl (Z,4R)-4-benzyl-5-[dimethyl(2-methylpentan-2-yl)silyl]oxy-2-fluoropent-2-enoate is CCCC(C)(C)[Si](C)(C)OC[C@@H](/C=C(\F)C(=O)OC)Cc1ccccc1.
What is the InChIKey of methyl (Z,4R)-4-benzyl-5-[dimethyl(2-methylpentan-2-yl)silyl]oxy-2-fluoropent-2-enoate?
The InChIKey is LJDQQIOFEGVECG-UFSZVFTQSA-N. The full InChI is InChI=1S/C21H33FO3Si/c1-7-13-21(2,3)26(5,6)25-16-18(15-19(22)20(23)24-4)14-17-11-9-8-10-12-17/h8-12,15,18H,7,13-14,16H2,1-6H3/b19-15-/t18-/m1/s1.
What are the key properties of methyl (Z,4R)-4-benzyl-5-[dimethyl(2-methylpentan-2-yl)silyl]oxy-2-fluoropent-2-enoate?
methyl (Z,4R)-4-benzyl-5-[dimethyl(2-methylpentan-2-yl)silyl]oxy-2-fluoropent-2-enoate has a molecular weight of 380.58 g/mol, XLogP of 5.67, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z,4R)-4-benzyl-5-[dimethyl(2-methylpentan-2-yl)silyl]oxy-2-fluoropent-2-enoate is sourced from PubChem (CID 70365593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).