(3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enoic acid

C19H40O4Si2 — CID 101109246

IUPAC(3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enoic acid
SMILESC=C[C@H](C[C@@H](CC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H40O4Si2/c1-12-15(22-24(8,9)18(2,3)4)13-16(14-17(20)21)23-25(10,11)19(5,6)7/h12,15-16H,1,13-14H2,2-11H3,(H,20,21)/t15-,16+/m1/s1
InChIKeyZEOAKHINMWGBTN-CVEARBPZSA-N
MW388.70 g/mol
LogP5.82
Rot. Bonds9

About (3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enoic acid

(3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enoic acid (PubChem CID 101109246) has the molecular formula C19H40O4Si2 and a molecular weight of 388.70 g/mol. Its IUPAC name is (3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enoic acid.

Molecular Properties

Compound Name(3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enoic acid
PubChem CID101109246
Molecular FormulaC19H40O4Si2
Molecular Weight388.70 g/mol
Exact Mass388.25
IUPAC Name(3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enoic acid
SMILESC=C[C@H](C[C@@H](CC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H40O4Si2/c1-12-15(22-24(8,9)18(2,3)4)13-16(14-17(20)21)23-25(10,11)19(5,6)7/h12,15-16H,1,13-14H2,2-11H3,(H,20,21)/t15-,16+/m1/s1
InChIKeyZEOAKHINMWGBTN-CVEARBPZSA-N
XLogP5.82
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.70
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enoic acid
CID 10791919
(2S,3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylhept-6-enoic acid
CID 11682821
(2R,3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylhept-6-enoic acid
CID 25146383
methyl (3S,5R,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxytetradeca-6,8-dienoate
CID 25199404
(E,5S,9R)-5-[tert-butyl(dimethyl)silyl]oxy-9-hydroxydodec-6-enoic acid
CID 57326433
methyl (3R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhept-6-enoate
CID 139257724
3,5-Bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enoic acid
CID 11058201
3-Oxo-5-trimethylsilyloxyhept-6-enoic acid
CID 20324147
ethyl 2-[(4S,6R)-2,2-ditert-butyl-6-ethenyl-1,3,2-dioxasilinan-4-yl]acetate
CID 58782240
Ethyl 3,5-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enoate
CID 85350934
(2R)-2-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-methylpent-4-enoic acid
CID 87599877
2-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-methylpent-4-enoic acid
CID 87600197

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enoic acid?
The IUPAC name of (3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enoic acid (CID 101109246) is (3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enoic acid.
What is the SMILES notation for (3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enoic acid?
The canonical SMILES for (3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enoic acid is C=C[C@H](C[C@@H](CC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enoic acid?
The InChIKey is ZEOAKHINMWGBTN-CVEARBPZSA-N. The full InChI is InChI=1S/C19H40O4Si2/c1-12-15(22-24(8,9)18(2,3)4)13-16(14-17(20)21)23-25(10,11)19(5,6)7/h12,15-16H,1,13-14H2,2-11H3,(H,20,21)/t15-,16+/m1/s1.
What are the key properties of (3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enoic acid?
(3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enoic acid has a molecular weight of 388.70 g/mol, XLogP of 5.82, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enoic acid is sourced from PubChem (CID 101109246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).