trimethylsilyl tricosa-10,12-diynoate

C26H46O2Si — CID 91696389

IUPACtrimethylsilyl tricosa-10,12-diynoate
SMILESCCCCCCCCCCC#CC#CCCCCCCCCC(=O)O[Si](C)(C)C
InChIInChI=1S/C26H46O2Si/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28-29(2,3)4/h5-13,18-25H2,1-4H3
InChIKeyGKTDTOLBJMBYIB-UHFFFAOYSA-N
MW418.74 g/mol
LogP8.02
Rot. Bonds17

About trimethylsilyl tricosa-10,12-diynoate

trimethylsilyl tricosa-10,12-diynoate (PubChem CID 91696389) has the molecular formula C26H46O2Si and a molecular weight of 418.74 g/mol. Its IUPAC name is trimethylsilyl tricosa-10,12-diynoate.

Molecular Properties

Compound Nametrimethylsilyl tricosa-10,12-diynoate
PubChem CID91696389
Molecular FormulaC26H46O2Si
Molecular Weight418.74 g/mol
Exact Mass418.33
IUPAC Nametrimethylsilyl tricosa-10,12-diynoate
SMILESCCCCCCCCCCC#CC#CCCCCCCCCC(=O)O[Si](C)(C)C
InChIInChI=1S/C26H46O2Si/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28-29(2,3)4/h5-13,18-25H2,1-4H3
InChIKeyGKTDTOLBJMBYIB-UHFFFAOYSA-N
XLogP8.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.74
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

trimethylsilyl icosanoate
CID 521648
trimethylsilyl (E)-octadec-11-enoate
CID 5366419
2-methoxyethyl tricosa-10,12-diynoate
CID 154199637
hexacosa-11,13-diynoic acid
CID 71349846
pentacosa-6,8-diynoic acid
CID 101012403
octadeca-8,10-diynoic acid
CID 5312666
hentriaconta-12,14-diynoic acid
CID 134916943
heptadeca-6,8-diynoic acid
CID 86161368
nonadeca-10,12-diynoic acid
CID 89160943
trimethylsilyl 10-methyltricosanoate
CID 91747658
trimethylsilyl 8-methyltetradecanoate
CID 526098
trimethylsilyl (13Z,16Z)-docosa-13,16-dienoate
CID 91696446

Frequently Asked Questions

What is the IUPAC name of trimethylsilyl tricosa-10,12-diynoate?
The IUPAC name of trimethylsilyl tricosa-10,12-diynoate (CID 91696389) is trimethylsilyl tricosa-10,12-diynoate.
What is the SMILES notation for trimethylsilyl tricosa-10,12-diynoate?
The canonical SMILES for trimethylsilyl tricosa-10,12-diynoate is CCCCCCCCCCC#CC#CCCCCCCCCC(=O)O[Si](C)(C)C.
What is the InChIKey of trimethylsilyl tricosa-10,12-diynoate?
The InChIKey is GKTDTOLBJMBYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O2Si/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28-29(2,3)4/h5-13,18-25H2,1-4H3.
What are the key properties of trimethylsilyl tricosa-10,12-diynoate?
trimethylsilyl tricosa-10,12-diynoate has a molecular weight of 418.74 g/mol, XLogP of 8.02, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethylsilyl tricosa-10,12-diynoate is sourced from PubChem (CID 91696389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).