(E,2S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylhept-4-enoic acid

C15H30O3Si — CID 14035593

IUPAC(E,2S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylhept-4-enoic acid
SMILESC[C@H](/C=C/C[C@H](C)C(=O)O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H30O3Si/c1-12(9-8-10-13(2)14(16)17)11-18-19(6,7)15(3,4)5/h8-9,12-13H,10-11H2,1-7H3,(H,16,17)/b9-8+/t12-,13+/m1/s1
InChIKeyDKTTVRSPLKMCQB-VSONXHSHSA-N
MW286.49 g/mol
LogP4.31
Rot. Bonds7

About (E,2S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylhept-4-enoic acid

(E,2S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylhept-4-enoic acid (PubChem CID 14035593) has the molecular formula C15H30O3Si and a molecular weight of 286.49 g/mol. Its IUPAC name is (E,2S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylhept-4-enoic acid.

Molecular Properties

Compound Name(E,2S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylhept-4-enoic acid
PubChem CID14035593
Molecular FormulaC15H30O3Si
Molecular Weight286.49 g/mol
Exact Mass286.20
IUPAC Name(E,2S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylhept-4-enoic acid
SMILESC[C@H](/C=C/C[C@H](C)C(=O)O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H30O3Si/c1-12(9-8-10-13(2)14(16)17)11-18-19(6,7)15(3,4)5/h8-9,12-13H,10-11H2,1-7H3,(H,16,17)/b9-8+/t12-,13+/m1/s1
InChIKeyDKTTVRSPLKMCQB-VSONXHSHSA-N
XLogP4.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.49
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

(4E,7Z)-3-[(Z)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]deca-4,7-dienoic acid
CID 134946257
ethyl (E,2R,3S)-2-methyl-3-trimethylsilylhex-4-enoate
CID 135084243
methyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethylhex-3-enoate
CID 139263493
(E)-2-[(E)-but-1-enyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]hept-4-enoic acid
CID 11099463
2-(Trimethylsilylmethyl)pent-4-enoic acid
CID 17978235
Methyl 8-[tert-butyl(dimethyl)silyl]oxyoct-4-enoate
CID 54374029
(6R)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylhept-4-enoic acid
CID 56612824
2-(Trimethylsilylmethyl)pent-3-enoic acid
CID 57204736
(E)-6-tri(propan-2-yl)silylhex-4-enoic acid
CID 57801794
6-(Triisopropylsilyl)-hex-4-enoic acid
CID 76614486
(R)-2-[(R)-1-(tert-Butyl-dimethyl-silanyloxy)-ethyl]-but-3-enoic acid
CID 86709657
5-[Tert-butyl(dimethyl)silyl]oxypent-4-enoic acid
CID 87676790

Frequently Asked Questions

What is the IUPAC name of (E,2S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylhept-4-enoic acid?
The IUPAC name of (E,2S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylhept-4-enoic acid (CID 14035593) is (E,2S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylhept-4-enoic acid.
What is the SMILES notation for (E,2S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylhept-4-enoic acid?
The canonical SMILES for (E,2S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylhept-4-enoic acid is C[C@H](/C=C/C[C@H](C)C(=O)O)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,2S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylhept-4-enoic acid?
The InChIKey is DKTTVRSPLKMCQB-VSONXHSHSA-N. The full InChI is InChI=1S/C15H30O3Si/c1-12(9-8-10-13(2)14(16)17)11-18-19(6,7)15(3,4)5/h8-9,12-13H,10-11H2,1-7H3,(H,16,17)/b9-8+/t12-,13+/m1/s1.
What are the key properties of (E,2S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylhept-4-enoic acid?
(E,2S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylhept-4-enoic acid has a molecular weight of 286.49 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylhept-4-enoic acid is sourced from PubChem (CID 14035593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).