(E,2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-4-en-3-ol

C14H30O2Si — CID 134895990

IUPAC(E,2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-4-en-3-ol
SMILESCC/C=C/[C@H](O)[C@@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H30O2Si/c1-8-9-10-13(15)12(2)11-16-17(6,7)14(3,4)5/h9-10,12-13,15H,8,11H2,1-7H3/b10-9+/t12-,13-/m0/s1
InChIKeyJJQXYVXZIPRJJZ-MZWKFTRPSA-N
MW258.48 g/mol
LogP3.97
Rot. Bonds6

About (E,2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-4-en-3-ol

(E,2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-4-en-3-ol (PubChem CID 134895990) has the molecular formula C14H30O2Si and a molecular weight of 258.48 g/mol. Its IUPAC name is (E,2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-4-en-3-ol.

Molecular Properties

Compound Name(E,2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-4-en-3-ol
PubChem CID134895990
Molecular FormulaC14H30O2Si
Molecular Weight258.48 g/mol
Exact Mass258.20
IUPAC Name(E,2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-4-en-3-ol
SMILESCC/C=C/[C@H](O)[C@@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H30O2Si/c1-8-9-10-13(15)12(2)11-16-17(6,7)14(3,4)5/h9-10,12-13,15H,8,11H2,1-7H3/b10-9+/t12-,13-/m0/s1
InChIKeyJJQXYVXZIPRJJZ-MZWKFTRPSA-N
XLogP3.97
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.48
LogP ≤ 53.97
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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Frequently Asked Questions

What is the IUPAC name of (E,2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-4-en-3-ol?
The IUPAC name of (E,2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-4-en-3-ol (CID 134895990) is (E,2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-4-en-3-ol.
What is the SMILES notation for (E,2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-4-en-3-ol?
The canonical SMILES for (E,2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-4-en-3-ol is CC/C=C/[C@H](O)[C@@H](C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-4-en-3-ol?
The InChIKey is JJQXYVXZIPRJJZ-MZWKFTRPSA-N. The full InChI is InChI=1S/C14H30O2Si/c1-8-9-10-13(15)12(2)11-16-17(6,7)14(3,4)5/h9-10,12-13,15H,8,11H2,1-7H3/b10-9+/t12-,13-/m0/s1.
What are the key properties of (E,2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-4-en-3-ol?
(E,2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-4-en-3-ol has a molecular weight of 258.48 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-4-en-3-ol is sourced from PubChem (CID 134895990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).