(E)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethylnon-3-en-5-yne-2,7-diol

C17H32O3Si — CID 134887719

IUPAC(E)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethylnon-3-en-5-yne-2,7-diol
SMILESCCC(O)C#C/C=C(\C)C(C)(O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H32O3Si/c1-9-15(18)12-10-11-14(2)17(6,19)13-20-21(7,8)16(3,4)5/h11,15,18-19H,9,13H2,1-8H3/b14-11+
InChIKeyPQPRCAIFLFCPMD-SDNWHVSQSA-N
MW312.53 g/mol
LogP3.48
Rot. Bonds5

About (E)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethylnon-3-en-5-yne-2,7-diol

(E)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethylnon-3-en-5-yne-2,7-diol (PubChem CID 134887719) has the molecular formula C17H32O3Si and a molecular weight of 312.53 g/mol. Its IUPAC name is (E)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethylnon-3-en-5-yne-2,7-diol.

Molecular Properties

Compound Name(E)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethylnon-3-en-5-yne-2,7-diol
PubChem CID134887719
Molecular FormulaC17H32O3Si
Molecular Weight312.53 g/mol
Exact Mass312.21
IUPAC Name(E)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethylnon-3-en-5-yne-2,7-diol
SMILESCCC(O)C#C/C=C(\C)C(C)(O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H32O3Si/c1-9-15(18)12-10-11-14(2)17(6,19)13-20-21(7,8)16(3,4)5/h11,15,18-19H,9,13H2,1-8H3/b14-11+
InChIKeyPQPRCAIFLFCPMD-SDNWHVSQSA-N
XLogP3.48
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.53
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethylnon-3-en-5-yne-2,7-diol?
The IUPAC name of (E)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethylnon-3-en-5-yne-2,7-diol (CID 134887719) is (E)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethylnon-3-en-5-yne-2,7-diol.
What is the SMILES notation for (E)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethylnon-3-en-5-yne-2,7-diol?
The canonical SMILES for (E)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethylnon-3-en-5-yne-2,7-diol is CCC(O)C#C/C=C(\C)C(C)(O)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethylnon-3-en-5-yne-2,7-diol?
The InChIKey is PQPRCAIFLFCPMD-SDNWHVSQSA-N. The full InChI is InChI=1S/C17H32O3Si/c1-9-15(18)12-10-11-14(2)17(6,19)13-20-21(7,8)16(3,4)5/h11,15,18-19H,9,13H2,1-8H3/b14-11+.
What are the key properties of (E)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethylnon-3-en-5-yne-2,7-diol?
(E)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethylnon-3-en-5-yne-2,7-diol has a molecular weight of 312.53 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethylnon-3-en-5-yne-2,7-diol is sourced from PubChem (CID 134887719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).