(3S,4S,5E)-3-(2-trimethylsilylethoxymethoxy)hepta-1,5-dien-4-ol

C13H26O3Si — CID 10890590

IUPAC(3S,4S,5E)-3-(2-trimethylsilylethoxymethoxy)hepta-1,5-dien-4-ol
SMILESC=C[C@H](OCOCC[Si](C)(C)C)[C@@H](O)/C=C/C
InChIInChI=1S/C13H26O3Si/c1-6-8-12(14)13(7-2)16-11-15-9-10-17(3,4)5/h6-8,12-14H,2,9-11H2,1,3-5H3/b8-6+/t12-,13-/m0/s1
InChIKeyCHCULNIHHJAGLK-KELULYIISA-N
MW258.43 g/mol
LogP2.81
Rot. Bonds9

About (3S,4S,5E)-3-(2-trimethylsilylethoxymethoxy)hepta-1,5-dien-4-ol

(3S,4S,5E)-3-(2-trimethylsilylethoxymethoxy)hepta-1,5-dien-4-ol (PubChem CID 10890590) has the molecular formula C13H26O3Si and a molecular weight of 258.43 g/mol. Its IUPAC name is (3S,4S,5E)-3-(2-trimethylsilylethoxymethoxy)hepta-1,5-dien-4-ol.

Molecular Properties

Compound Name(3S,4S,5E)-3-(2-trimethylsilylethoxymethoxy)hepta-1,5-dien-4-ol
PubChem CID10890590
Molecular FormulaC13H26O3Si
Molecular Weight258.43 g/mol
Exact Mass258.17
IUPAC Name(3S,4S,5E)-3-(2-trimethylsilylethoxymethoxy)hepta-1,5-dien-4-ol
SMILESC=C[C@H](OCOCC[Si](C)(C)C)[C@@H](O)/C=C/C
InChIInChI=1S/C13H26O3Si/c1-6-8-12(14)13(7-2)16-11-15-9-10-17(3,4)5/h6-8,12-14H,2,9-11H2,1,3-5H3/b8-6+/t12-,13-/m0/s1
InChIKeyCHCULNIHHJAGLK-KELULYIISA-N
XLogP2.81
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.43
LogP ≤ 52.81
H-Bond Donors ≤ 51
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5E)-3-(2-trimethylsilylethoxymethoxy)hepta-1,5-dien-4-ol?
The IUPAC name of (3S,4S,5E)-3-(2-trimethylsilylethoxymethoxy)hepta-1,5-dien-4-ol (CID 10890590) is (3S,4S,5E)-3-(2-trimethylsilylethoxymethoxy)hepta-1,5-dien-4-ol.
What is the SMILES notation for (3S,4S,5E)-3-(2-trimethylsilylethoxymethoxy)hepta-1,5-dien-4-ol?
The canonical SMILES for (3S,4S,5E)-3-(2-trimethylsilylethoxymethoxy)hepta-1,5-dien-4-ol is C=C[C@H](OCOCC[Si](C)(C)C)[C@@H](O)/C=C/C.
What is the InChIKey of (3S,4S,5E)-3-(2-trimethylsilylethoxymethoxy)hepta-1,5-dien-4-ol?
The InChIKey is CHCULNIHHJAGLK-KELULYIISA-N. The full InChI is InChI=1S/C13H26O3Si/c1-6-8-12(14)13(7-2)16-11-15-9-10-17(3,4)5/h6-8,12-14H,2,9-11H2,1,3-5H3/b8-6+/t12-,13-/m0/s1.
What are the key properties of (3S,4S,5E)-3-(2-trimethylsilylethoxymethoxy)hepta-1,5-dien-4-ol?
(3S,4S,5E)-3-(2-trimethylsilylethoxymethoxy)hepta-1,5-dien-4-ol has a molecular weight of 258.43 g/mol, XLogP of 2.81, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5E)-3-(2-trimethylsilylethoxymethoxy)hepta-1,5-dien-4-ol is sourced from PubChem (CID 10890590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).