prop-2-enyl (2E,4E,6E)-9-[tert-butyl(dimethyl)silyl]oxynona-2,4,6-trienoate

C18H30O3Si — CID 101424838

IUPACprop-2-enyl (2E,4E,6E)-9-[tert-butyl(dimethyl)silyl]oxynona-2,4,6-trienoate
SMILESC=CCOC(=O)/C=C/C=C/C=C/CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H30O3Si/c1-7-15-20-17(19)14-12-10-8-9-11-13-16-21-22(5,6)18(2,3)4/h7-12,14H,1,13,15-16H2,2-6H3/b10-8+,11-9+,14-12+
InChIKeyAGNFQBVXEJMBQH-YXULGHPXSA-N
MW322.52 g/mol
LogP4.80
Rot. Bonds9

About prop-2-enyl (2E,4E,6E)-9-[tert-butyl(dimethyl)silyl]oxynona-2,4,6-trienoate

prop-2-enyl (2E,4E,6E)-9-[tert-butyl(dimethyl)silyl]oxynona-2,4,6-trienoate (PubChem CID 101424838) has the molecular formula C18H30O3Si and a molecular weight of 322.52 g/mol. Its IUPAC name is prop-2-enyl (2E,4E,6E)-9-[tert-butyl(dimethyl)silyl]oxynona-2,4,6-trienoate.

Molecular Properties

Compound Nameprop-2-enyl (2E,4E,6E)-9-[tert-butyl(dimethyl)silyl]oxynona-2,4,6-trienoate
PubChem CID101424838
Molecular FormulaC18H30O3Si
Molecular Weight322.52 g/mol
Exact Mass322.20
IUPAC Nameprop-2-enyl (2E,4E,6E)-9-[tert-butyl(dimethyl)silyl]oxynona-2,4,6-trienoate
SMILESC=CCOC(=O)/C=C/C=C/C=C/CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H30O3Si/c1-7-15-20-17(19)14-12-10-8-9-11-13-16-21-22(5,6)18(2,3)4/h7-12,14H,1,13,15-16H2,2-6H3/b10-8+,11-9+,14-12+
InChIKeyAGNFQBVXEJMBQH-YXULGHPXSA-N
XLogP4.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.52
LogP ≤ 54.80
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-enoate
CID 5468981
ethyl (E)-2-fluoro-5-(tertbutyldimethylsilyloxy)-2-pentenoate
CID 59912784
ethyl (2Z,4E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-10-oxodeca-2,4,8-trienoate
CID 11186803
ethyl (2E)-3-trimethylsilylhexa-2,5-dienoate
CID 11845191
methyl (E)-4-[tert-butyl(dimethyl)silyl]oxypent-2-enoate
CID 13838010
methyl (E,4S)-4-[tert-butyl(dimethyl)silyl]oxypent-2-enoate
CID 13838011
3-[(E)-2-trimethylsilylethenyl]-2H-furan-5-one
CID 15261962
ethyl (E)-6-trimethylsilyloxyhex-2-enoate
CID 15947845
methyl (Z)-4-[tert-butyl(dimethyl)silyl]oxypent-2-enoate
CID 134907379
[(2Z,4E,8Z)-1-[tert-butyl(dimethyl)silyl]oxyundeca-2,4,8-trien-6-yl] acetate
CID 134946270
ethyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoate
CID 10084653
(E)-ethyl 6-(tert-butyldimethylsilyloxy)hex-2-enoate
CID 10826090

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2E,4E,6E)-9-[tert-butyl(dimethyl)silyl]oxynona-2,4,6-trienoate?
The IUPAC name of prop-2-enyl (2E,4E,6E)-9-[tert-butyl(dimethyl)silyl]oxynona-2,4,6-trienoate (CID 101424838) is prop-2-enyl (2E,4E,6E)-9-[tert-butyl(dimethyl)silyl]oxynona-2,4,6-trienoate.
What is the SMILES notation for prop-2-enyl (2E,4E,6E)-9-[tert-butyl(dimethyl)silyl]oxynona-2,4,6-trienoate?
The canonical SMILES for prop-2-enyl (2E,4E,6E)-9-[tert-butyl(dimethyl)silyl]oxynona-2,4,6-trienoate is C=CCOC(=O)/C=C/C=C/C=C/CCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of prop-2-enyl (2E,4E,6E)-9-[tert-butyl(dimethyl)silyl]oxynona-2,4,6-trienoate?
The InChIKey is AGNFQBVXEJMBQH-YXULGHPXSA-N. The full InChI is InChI=1S/C18H30O3Si/c1-7-15-20-17(19)14-12-10-8-9-11-13-16-21-22(5,6)18(2,3)4/h7-12,14H,1,13,15-16H2,2-6H3/b10-8+,11-9+,14-12+.
What are the key properties of prop-2-enyl (2E,4E,6E)-9-[tert-butyl(dimethyl)silyl]oxynona-2,4,6-trienoate?
prop-2-enyl (2E,4E,6E)-9-[tert-butyl(dimethyl)silyl]oxynona-2,4,6-trienoate has a molecular weight of 322.52 g/mol, XLogP of 4.80, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2E,4E,6E)-9-[tert-butyl(dimethyl)silyl]oxynona-2,4,6-trienoate is sourced from PubChem (CID 101424838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).