5-O-ethyl 1-O,1-O-dimethyl 4-triethylsilyloxyhex-5-ene-1,1,5-tricarboxylate

C19H34O7Si — CID 101457034

IUPAC5-O-ethyl 1-O,1-O-dimethyl 4-triethylsilyloxyhex-5-ene-1,1,5-tricarboxylate
SMILESC=C(C(=O)OCC)C(CCC(C(=O)OC)C(=O)OC)O[Si](CC)(CC)CC
InChIInChI=1S/C19H34O7Si/c1-8-25-17(20)14(5)16(26-27(9-2,10-3)11-4)13-12-15(18(21)23-6)19(22)24-7/h15-16H,5,8-13H2,1-4,6-7H3
InChIKeyNUVLCBWLYZMVCF-UHFFFAOYSA-N
MW402.56 g/mol
LogP3.24
Rot. Bonds13

About 5-O-ethyl 1-O,1-O-dimethyl 4-triethylsilyloxyhex-5-ene-1,1,5-tricarboxylate

5-O-ethyl 1-O,1-O-dimethyl 4-triethylsilyloxyhex-5-ene-1,1,5-tricarboxylate (PubChem CID 101457034) has the molecular formula C19H34O7Si and a molecular weight of 402.56 g/mol. Its IUPAC name is 5-O-ethyl 1-O,1-O-dimethyl 4-triethylsilyloxyhex-5-ene-1,1,5-tricarboxylate.

Molecular Properties

Compound Name5-O-ethyl 1-O,1-O-dimethyl 4-triethylsilyloxyhex-5-ene-1,1,5-tricarboxylate
PubChem CID101457034
Molecular FormulaC19H34O7Si
Molecular Weight402.56 g/mol
Exact Mass402.21
IUPAC Name5-O-ethyl 1-O,1-O-dimethyl 4-triethylsilyloxyhex-5-ene-1,1,5-tricarboxylate
SMILESC=C(C(=O)OCC)C(CCC(C(=O)OC)C(=O)OC)O[Si](CC)(CC)CC
InChIInChI=1S/C19H34O7Si/c1-8-25-17(20)14(5)16(26-27(9-2,10-3)11-4)13-12-15(18(21)23-6)19(22)24-7/h15-16H,5,8-13H2,1-4,6-7H3
InChIKeyNUVLCBWLYZMVCF-UHFFFAOYSA-N
XLogP3.24
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(3R,4R,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-8-methylidene-5-oxodec-1-en-3-yl] propanoate
CID 10319408
methyl (3R,4R,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-4-methyl-2-methylideneheptanoate
CID 101488292
ethyl (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-methylidene-3-oxohept-6-enoate
CID 134839718
triethyl (E)-6-trimethylsilylhex-5-ene-1,1,5-tricarboxylate
CID 10317194
Diethyl 2-[6-[tert-butyl(dimethyl)silyl]oxy-2-methylideneheptyl]propanedioate
CID 19904720
diethyl (E)-2-acetyl-3-(2-methyl-1-trimethylsilyloxypropyl)hex-2-enedioate
CID 10045714
methyl (6S)-3-acetyloxy-6-methyl-2-methylidene-8-tri(propan-2-yl)silyloxyoctanoate
CID 10938588
tert-butyl (Z,4R,5S)-10-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-3-oxodec-8-enoate
CID 11604938
Tert-butyl 8-methyl-3-oxo-2-prop-2-enyl-5-triethylsilyloxynon-8-enoate
CID 12186052
(3R,4R)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-3-enyl]-3-methyloxetan-2-one
CID 23726490
5-O-ethyl 1-O,1-O-dimethyl 4-acetyloxyhex-5-ene-1,1,5-tricarboxylate
CID 24756380
Methyl 3-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenenonanoate
CID 44234999

Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 1-O,1-O-dimethyl 4-triethylsilyloxyhex-5-ene-1,1,5-tricarboxylate?
The IUPAC name of 5-O-ethyl 1-O,1-O-dimethyl 4-triethylsilyloxyhex-5-ene-1,1,5-tricarboxylate (CID 101457034) is 5-O-ethyl 1-O,1-O-dimethyl 4-triethylsilyloxyhex-5-ene-1,1,5-tricarboxylate.
What is the SMILES notation for 5-O-ethyl 1-O,1-O-dimethyl 4-triethylsilyloxyhex-5-ene-1,1,5-tricarboxylate?
The canonical SMILES for 5-O-ethyl 1-O,1-O-dimethyl 4-triethylsilyloxyhex-5-ene-1,1,5-tricarboxylate is C=C(C(=O)OCC)C(CCC(C(=O)OC)C(=O)OC)O[Si](CC)(CC)CC.
What is the InChIKey of 5-O-ethyl 1-O,1-O-dimethyl 4-triethylsilyloxyhex-5-ene-1,1,5-tricarboxylate?
The InChIKey is NUVLCBWLYZMVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O7Si/c1-8-25-17(20)14(5)16(26-27(9-2,10-3)11-4)13-12-15(18(21)23-6)19(22)24-7/h15-16H,5,8-13H2,1-4,6-7H3.
What are the key properties of 5-O-ethyl 1-O,1-O-dimethyl 4-triethylsilyloxyhex-5-ene-1,1,5-tricarboxylate?
5-O-ethyl 1-O,1-O-dimethyl 4-triethylsilyloxyhex-5-ene-1,1,5-tricarboxylate has a molecular weight of 402.56 g/mol, XLogP of 3.24, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 1-O,1-O-dimethyl 4-triethylsilyloxyhex-5-ene-1,1,5-tricarboxylate is sourced from PubChem (CID 101457034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).