(E,3R)-1-trimethylsilyldocos-13-en-1-yn-3-ol

C25H48OSi — CID 102332031

IUPAC(E,3R)-1-trimethylsilyldocos-13-en-1-yn-3-ol
SMILESCCCCCCCC/C=C/CCCCCCCCC[C@@H](O)C#C[Si](C)(C)C
InChIInChI=1S/C25H48OSi/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(26)23-24-27(2,3)4/h12-13,25-26H,5-11,14-22H2,1-4H3/b13-12+/t25-/m1/s1
InChIKeyKHPDBQWBEMSXBE-ZOGNMOHXSA-N
MW392.74 g/mol
LogP8.05
Rot. Bonds17

About (E,3R)-1-trimethylsilyldocos-13-en-1-yn-3-ol

(E,3R)-1-trimethylsilyldocos-13-en-1-yn-3-ol (PubChem CID 102332031) has the molecular formula C25H48OSi and a molecular weight of 392.74 g/mol. Its IUPAC name is (E,3R)-1-trimethylsilyldocos-13-en-1-yn-3-ol.

Molecular Properties

Compound Name(E,3R)-1-trimethylsilyldocos-13-en-1-yn-3-ol
PubChem CID102332031
Molecular FormulaC25H48OSi
Molecular Weight392.74 g/mol
Exact Mass392.35
IUPAC Name(E,3R)-1-trimethylsilyldocos-13-en-1-yn-3-ol
SMILESCCCCCCCC/C=C/CCCCCCCCC[C@@H](O)C#C[Si](C)(C)C
InChIInChI=1S/C25H48OSi/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(26)23-24-27(2,3)4/h12-13,25-26H,5-11,14-22H2,1-4H3/b13-12+/t25-/m1/s1
InChIKeyKHPDBQWBEMSXBE-ZOGNMOHXSA-N
XLogP8.05
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.74
LogP ≤ 58.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-trimethylsilylpentadec-1-yn-3-ol
CID 10946406
(3S)-1-trimethylsilylpentadec-1-yn-3-ol
CID 11449349
(3S)-1-trimethylsilylhept-1-yn-3-ol
CID 12623486
(3S)-1-trimethylsilyldocosa-1,13-diyn-3-ol
CID 102332029
(Z)-hexadec-9-en-7-yn-6-ol
CID 59125733
(9E,15E)-icosa-9,15-dien-7-yn-6-ol
CID 23523148
(6R)-tricos-16-en-2,4-diyne-1,6-diol
CID 162886871
(Z,6R)-tricos-16-en-2,4-diyne-1,6-diol
CID 23425024
(Z)-octacos-19-ene-10,11-diol
CID 87651448
octacos-21-en-10-ol
CID 163011476
(3S)-1-trimethylsilyloct-7-en-1-yn-3-ol
CID 102063168
(Z)-pentadec-8-en-6-ol
CID 10398809

Frequently Asked Questions

What is the IUPAC name of (E,3R)-1-trimethylsilyldocos-13-en-1-yn-3-ol?
The IUPAC name of (E,3R)-1-trimethylsilyldocos-13-en-1-yn-3-ol (CID 102332031) is (E,3R)-1-trimethylsilyldocos-13-en-1-yn-3-ol.
What is the SMILES notation for (E,3R)-1-trimethylsilyldocos-13-en-1-yn-3-ol?
The canonical SMILES for (E,3R)-1-trimethylsilyldocos-13-en-1-yn-3-ol is CCCCCCCC/C=C/CCCCCCCCC[C@@H](O)C#C[Si](C)(C)C.
What is the InChIKey of (E,3R)-1-trimethylsilyldocos-13-en-1-yn-3-ol?
The InChIKey is KHPDBQWBEMSXBE-ZOGNMOHXSA-N. The full InChI is InChI=1S/C25H48OSi/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(26)23-24-27(2,3)4/h12-13,25-26H,5-11,14-22H2,1-4H3/b13-12+/t25-/m1/s1.
What are the key properties of (E,3R)-1-trimethylsilyldocos-13-en-1-yn-3-ol?
(E,3R)-1-trimethylsilyldocos-13-en-1-yn-3-ol has a molecular weight of 392.74 g/mol, XLogP of 8.05, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R)-1-trimethylsilyldocos-13-en-1-yn-3-ol is sourced from PubChem (CID 102332031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).