(E)-1-[tert-butyl(dimethyl)silyl]oxy-2-hydroxydodec-3-en-5-one

C18H36O3Si — CID 140893852

IUPAC(E)-1-[tert-butyl(dimethyl)silyl]oxy-2-hydroxydodec-3-en-5-one
SMILESCCCCCCCC(=O)/C=C/C(O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H36O3Si/c1-7-8-9-10-11-12-16(19)13-14-17(20)15-21-22(5,6)18(2,3)4/h13-14,17,20H,7-12,15H2,1-6H3/b14-13+
InChIKeyDWMHEODPEZSFPP-BUHFOSPRSA-N
MW328.57 g/mol
LogP4.85
Rot. Bonds11

About (E)-1-[tert-butyl(dimethyl)silyl]oxy-2-hydroxydodec-3-en-5-one

(E)-1-[tert-butyl(dimethyl)silyl]oxy-2-hydroxydodec-3-en-5-one (PubChem CID 140893852) has the molecular formula C18H36O3Si and a molecular weight of 328.57 g/mol. Its IUPAC name is (E)-1-[tert-butyl(dimethyl)silyl]oxy-2-hydroxydodec-3-en-5-one.

Molecular Properties

Compound Name(E)-1-[tert-butyl(dimethyl)silyl]oxy-2-hydroxydodec-3-en-5-one
PubChem CID140893852
Molecular FormulaC18H36O3Si
Molecular Weight328.57 g/mol
Exact Mass328.24
IUPAC Name(E)-1-[tert-butyl(dimethyl)silyl]oxy-2-hydroxydodec-3-en-5-one
SMILESCCCCCCCC(=O)/C=C/C(O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H36O3Si/c1-7-8-9-10-11-12-16(19)13-14-17(20)15-21-22(5,6)18(2,3)4/h13-14,17,20H,7-12,15H2,1-6H3/b14-13+
InChIKeyDWMHEODPEZSFPP-BUHFOSPRSA-N
XLogP4.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.57
LogP ≤ 54.85
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[tert-butyl(dimethyl)silyl]oxy-2-hydroxydodec-3-en-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-1-[tert-butyl(dimethyl)silyl]oxy-2-hydroxydodec-3-en-5-one?
The IUPAC name of (E)-1-[tert-butyl(dimethyl)silyl]oxy-2-hydroxydodec-3-en-5-one (CID 140893852) is (E)-1-[tert-butyl(dimethyl)silyl]oxy-2-hydroxydodec-3-en-5-one.
What is the SMILES notation for (E)-1-[tert-butyl(dimethyl)silyl]oxy-2-hydroxydodec-3-en-5-one?
The canonical SMILES for (E)-1-[tert-butyl(dimethyl)silyl]oxy-2-hydroxydodec-3-en-5-one is CCCCCCCC(=O)/C=C/C(O)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E)-1-[tert-butyl(dimethyl)silyl]oxy-2-hydroxydodec-3-en-5-one?
The InChIKey is DWMHEODPEZSFPP-BUHFOSPRSA-N. The full InChI is InChI=1S/C18H36O3Si/c1-7-8-9-10-11-12-16(19)13-14-17(20)15-21-22(5,6)18(2,3)4/h13-14,17,20H,7-12,15H2,1-6H3/b14-13+.
What are the key properties of (E)-1-[tert-butyl(dimethyl)silyl]oxy-2-hydroxydodec-3-en-5-one?
(E)-1-[tert-butyl(dimethyl)silyl]oxy-2-hydroxydodec-3-en-5-one has a molecular weight of 328.57 g/mol, XLogP of 4.85, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[tert-butyl(dimethyl)silyl]oxy-2-hydroxydodec-3-en-5-one is sourced from PubChem (CID 140893852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).