2-methoxyethyl tricosa-10,12-diynoate

C26H44O3 — CID 154199637

IUPAC2-methoxyethyl tricosa-10,12-diynoate
SMILESCCCCCCCCCCC#CC#CCCCCCCCCC(=O)OCCOC
InChIInChI=1S/C26H44O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(27)29-25-24-28-2/h3-11,16-25H2,1-2H3
InChIKeyLBUMXINSPRKBPY-UHFFFAOYSA-N
MW404.64 g/mol
LogP6.83
Rot. Bonds19

About 2-methoxyethyl tricosa-10,12-diynoate

2-methoxyethyl tricosa-10,12-diynoate (PubChem CID 154199637) has the molecular formula C26H44O3 and a molecular weight of 404.64 g/mol. Its IUPAC name is 2-methoxyethyl tricosa-10,12-diynoate.

Molecular Properties

Compound Name2-methoxyethyl tricosa-10,12-diynoate
PubChem CID154199637
Molecular FormulaC26H44O3
Molecular Weight404.64 g/mol
Exact Mass404.33
IUPAC Name2-methoxyethyl tricosa-10,12-diynoate
SMILESCCCCCCCCCCC#CC#CCCCCCCCCC(=O)OCCOC
InChIInChI=1S/C26H44O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(27)29-25-24-28-2/h3-11,16-25H2,1-2H3
InChIKeyLBUMXINSPRKBPY-UHFFFAOYSA-N
XLogP6.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.64
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl octanoate
CID 14009347
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl tricosa-10,12-diynoate
CID 23374178
10-O-(2-methoxyethyl) 1-O-octadecyl decanedioate
CID 91738078
2-(2-methoxyethoxy)ethyl dodecanoate
CID 10990309
non-3-ynyl 8-bromooctanoate
CID 164551867
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
2-henicosanoyloxyethyl henicosanoate
CID 54483902
5-O-(2-methoxyethyl) 1-O-tetradecyl pentanedioate
CID 91706373
heptyl 6-methoxyhexanoate
CID 134561585
4-O-(2-methoxyethyl) 1-O-tetradecyl butanedioate
CID 91694095
2,3-di(octadeca-8,10-diynoyloxy)propyl octadeca-8,10-diynoate
CID 24891282
2,3-di(hexadeca-7,9-diynoyloxy)propyl hexadeca-7,9-diynoate
CID 91523077

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl tricosa-10,12-diynoate?
The IUPAC name of 2-methoxyethyl tricosa-10,12-diynoate (CID 154199637) is 2-methoxyethyl tricosa-10,12-diynoate.
What is the SMILES notation for 2-methoxyethyl tricosa-10,12-diynoate?
The canonical SMILES for 2-methoxyethyl tricosa-10,12-diynoate is CCCCCCCCCCC#CC#CCCCCCCCCC(=O)OCCOC.
What is the InChIKey of 2-methoxyethyl tricosa-10,12-diynoate?
The InChIKey is LBUMXINSPRKBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(27)29-25-24-28-2/h3-11,16-25H2,1-2H3.
What are the key properties of 2-methoxyethyl tricosa-10,12-diynoate?
2-methoxyethyl tricosa-10,12-diynoate has a molecular weight of 404.64 g/mol, XLogP of 6.83, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl tricosa-10,12-diynoate is sourced from PubChem (CID 154199637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).