octyl (Z)-3-[dimethyl(phenyl)silyl]but-2-enoate

C20H32O2Si — CID 102185798

IUPACoctyl (Z)-3-[dimethyl(phenyl)silyl]but-2-enoate
SMILESCCCCCCCCOC(=O)/C=C(/C)[Si](C)(C)c1ccccc1
InChIInChI=1S/C20H32O2Si/c1-5-6-7-8-9-13-16-22-20(21)17-18(2)23(3,4)19-14-11-10-12-15-19/h10-12,14-15,17H,5-9,13,16H2,1-4H3/b18-17-
InChIKeyWDNOONYECVNGKS-ZCXUNETKSA-N
MW332.56 g/mol
LogP4.99
Rot. Bonds10

About octyl (Z)-3-[dimethyl(phenyl)silyl]but-2-enoate

octyl (Z)-3-[dimethyl(phenyl)silyl]but-2-enoate (PubChem CID 102185798) has the molecular formula C20H32O2Si and a molecular weight of 332.56 g/mol. Its IUPAC name is octyl (Z)-3-[dimethyl(phenyl)silyl]but-2-enoate.

Molecular Properties

Compound Nameoctyl (Z)-3-[dimethyl(phenyl)silyl]but-2-enoate
PubChem CID102185798
Molecular FormulaC20H32O2Si
Molecular Weight332.56 g/mol
Exact Mass332.22
IUPAC Nameoctyl (Z)-3-[dimethyl(phenyl)silyl]but-2-enoate
SMILESCCCCCCCCOC(=O)/C=C(/C)[Si](C)(C)c1ccccc1
InChIInChI=1S/C20H32O2Si/c1-5-6-7-8-9-13-16-22-20(21)17-18(2)23(3,4)19-14-11-10-12-15-19/h10-12,14-15,17H,5-9,13,16H2,1-4H3/b18-17-
InChIKeyWDNOONYECVNGKS-ZCXUNETKSA-N
XLogP4.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.56
LogP ≤ 54.99
H-Bond Donors ≤ 50
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dodecyl (Z)-3-hydroxybut-2-enoate
CID 102460979
methyl (E)-3-[dimethyl(phenyl)silyl]hept-2-enoate
CID 134861981
decyl (Z)-3-aminobut-2-enoate
CID 86741101
nonacosyl (Z)-3-aminobut-2-enoate
CID 101276443
1-O-octyl 4-O-(3-phenylpropyl) (E)-but-2-enedioate
CID 91710158
4-O-benzyl 1-O-decyl (Z)-but-2-enedioate
CID 5369272
styrene;tridecyl prop-2-enoate
CID 70120047
hexadecyl 2-oxoacetate
CID 18914773
octadecyl 2-oxoacetate
CID 18914774
tetradecyl 2-oxoacetate
CID 23031051
octyl 2-oxoacetate
CID 19834511
hexyl benzoate
CID 23235

Frequently Asked Questions

What is the IUPAC name of octyl (Z)-3-[dimethyl(phenyl)silyl]but-2-enoate?
The IUPAC name of octyl (Z)-3-[dimethyl(phenyl)silyl]but-2-enoate (CID 102185798) is octyl (Z)-3-[dimethyl(phenyl)silyl]but-2-enoate.
What is the SMILES notation for octyl (Z)-3-[dimethyl(phenyl)silyl]but-2-enoate?
The canonical SMILES for octyl (Z)-3-[dimethyl(phenyl)silyl]but-2-enoate is CCCCCCCCOC(=O)/C=C(/C)[Si](C)(C)c1ccccc1.
What is the InChIKey of octyl (Z)-3-[dimethyl(phenyl)silyl]but-2-enoate?
The InChIKey is WDNOONYECVNGKS-ZCXUNETKSA-N. The full InChI is InChI=1S/C20H32O2Si/c1-5-6-7-8-9-13-16-22-20(21)17-18(2)23(3,4)19-14-11-10-12-15-19/h10-12,14-15,17H,5-9,13,16H2,1-4H3/b18-17-.
What are the key properties of octyl (Z)-3-[dimethyl(phenyl)silyl]but-2-enoate?
octyl (Z)-3-[dimethyl(phenyl)silyl]but-2-enoate has a molecular weight of 332.56 g/mol, XLogP of 4.99, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octyl (Z)-3-[dimethyl(phenyl)silyl]but-2-enoate is sourced from PubChem (CID 102185798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).