ethyl (E)-3-methyl-7-tri(propan-2-yl)silyloxyhept-4-enoate

C19H38O3Si — CID 53260171

IUPACethyl (E)-3-methyl-7-tri(propan-2-yl)silyloxyhept-4-enoate
SMILESCCOC(=O)CC(C)/C=C/CCO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C19H38O3Si/c1-9-21-19(20)14-18(8)12-10-11-13-22-23(15(2)3,16(4)5)17(6)7/h10,12,15-18H,9,11,13-14H2,1-8H3/b12-10+
InChIKeyRUHBWNVFPXSEBK-ZRDIBKRKSA-N
MW342.60 g/mol
LogP5.71
Rot. Bonds11

About ethyl (E)-3-methyl-7-tri(propan-2-yl)silyloxyhept-4-enoate

ethyl (E)-3-methyl-7-tri(propan-2-yl)silyloxyhept-4-enoate (PubChem CID 53260171) has the molecular formula C19H38O3Si and a molecular weight of 342.60 g/mol. Its IUPAC name is ethyl (E)-3-methyl-7-tri(propan-2-yl)silyloxyhept-4-enoate.

Molecular Properties

Compound Nameethyl (E)-3-methyl-7-tri(propan-2-yl)silyloxyhept-4-enoate
PubChem CID53260171
Molecular FormulaC19H38O3Si
Molecular Weight342.60 g/mol
Exact Mass342.26
IUPAC Nameethyl (E)-3-methyl-7-tri(propan-2-yl)silyloxyhept-4-enoate
SMILESCCOC(=O)CC(C)/C=C/CCO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C19H38O3Si/c1-9-21-19(20)14-18(8)12-10-11-13-22-23(15(2)3,16(4)5)17(6)7/h10,12,15-18H,9,11,13-14H2,1-8H3/b12-10+
InChIKeyRUHBWNVFPXSEBK-ZRDIBKRKSA-N
XLogP5.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.60
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4E,7Z)-3-[(Z)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]deca-4,7-dienoic acid
CID 134946257
cis-4,7,10,13,16,19-Docosahexaenoic acid, tert-butyldimethylsilyl ester
CID 91697182
(E,2S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylhept-4-enoic acid
CID 14035593
methyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-2-methylhex-3-enoate
CID 15921984
ethyl (3E)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]hexa-3,5-dienoate
CID 102150885
Methyl (e)-8-[t-butyl(dimethyl)silyloxy]oct-5-enoate
CID 132281217
[(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-4-enyl] 2,2-dimethylpropanoate
CID 134881042
ethyl (Z)-2-(2-bromoprop-2-enyl)-6-[tert-butyl(dimethyl)silyl]oxy-3-trimethylstannylhex-3-enoate
CID 134887395
ethyl (4E)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]hepta-4,6-dienoate
CID 134918433
dipropyl (2R,3S)-2-ethenyl-3-[(E)-3-trimethylsilylprop-1-enyl]butanedioate
CID 134980063
ethyl (4E,6Z,10S)-10-[tert-butyl(dimethyl)silyl]oxyundeca-4,6-dienoate
CID 134980795
ethyl (Z)-5-[dimethoxy(methyl)silyl]-2-methylpent-4-enoate
CID 135075742

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-methyl-7-tri(propan-2-yl)silyloxyhept-4-enoate?
The IUPAC name of ethyl (E)-3-methyl-7-tri(propan-2-yl)silyloxyhept-4-enoate (CID 53260171) is ethyl (E)-3-methyl-7-tri(propan-2-yl)silyloxyhept-4-enoate.
What is the SMILES notation for ethyl (E)-3-methyl-7-tri(propan-2-yl)silyloxyhept-4-enoate?
The canonical SMILES for ethyl (E)-3-methyl-7-tri(propan-2-yl)silyloxyhept-4-enoate is CCOC(=O)CC(C)/C=C/CCO[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of ethyl (E)-3-methyl-7-tri(propan-2-yl)silyloxyhept-4-enoate?
The InChIKey is RUHBWNVFPXSEBK-ZRDIBKRKSA-N. The full InChI is InChI=1S/C19H38O3Si/c1-9-21-19(20)14-18(8)12-10-11-13-22-23(15(2)3,16(4)5)17(6)7/h10,12,15-18H,9,11,13-14H2,1-8H3/b12-10+.
What are the key properties of ethyl (E)-3-methyl-7-tri(propan-2-yl)silyloxyhept-4-enoate?
ethyl (E)-3-methyl-7-tri(propan-2-yl)silyloxyhept-4-enoate has a molecular weight of 342.60 g/mol, XLogP of 5.71, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-methyl-7-tri(propan-2-yl)silyloxyhept-4-enoate is sourced from PubChem (CID 53260171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).