trideuteriomethyl tetracosanoate

C25H50O2 — CID 172990177

IUPACtrideuteriomethyl tetracosanoate
SMILES[2H]C([2H])([2H])OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C25H50O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26)27-2/h3-24H2,1-2H3/i2D3
InChIKeyXUDJZDNUVZHSKZ-BMSJAHLVSA-N
MW385.69 g/mol
LogP8.76
Rot. Bonds23

About trideuteriomethyl tetracosanoate

trideuteriomethyl tetracosanoate (PubChem CID 172990177) has the molecular formula C25H50O2 and a molecular weight of 385.69 g/mol. Its IUPAC name is trideuteriomethyl tetracosanoate.

Molecular Properties

Compound Nametrideuteriomethyl tetracosanoate
PubChem CID172990177
Molecular FormulaC25H50O2
Molecular Weight385.69 g/mol
Exact Mass385.40
IUPAC Nametrideuteriomethyl tetracosanoate
SMILES[2H]C([2H])([2H])OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C25H50O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26)27-2/h3-24H2,1-2H3/i2D3
InChIKeyXUDJZDNUVZHSKZ-BMSJAHLVSA-N
XLogP8.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.69
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

trideuteriomethyl 10-methyloctadecanoate
CID 171381344
methyl heptadecanoate
CID 15609
methyl heptanoate
CID 7826
methyl octadecanoate;methyl octanoate
CID 157178883
methyl tetradecanoate
CID 89052795
methyl heptanoate;dihydrochloride
CID 140971064
CID 159528754
CID 159528754
methyl nonanoate;hydrochloride
CID 141151355
methanol;methyl decanoate
CID 174459243
potassium;hydride;methyl octadecanoate
CID 175153010
ethane;methyl hexanoate
CID 159004993
methyl 6-oxoicosanoate
CID 57100590

Frequently Asked Questions

What is the IUPAC name of trideuteriomethyl tetracosanoate?
The IUPAC name of trideuteriomethyl tetracosanoate (CID 172990177) is trideuteriomethyl tetracosanoate.
What is the SMILES notation for trideuteriomethyl tetracosanoate?
The canonical SMILES for trideuteriomethyl tetracosanoate is [2H]C([2H])([2H])OC(=O)CCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of trideuteriomethyl tetracosanoate?
The InChIKey is XUDJZDNUVZHSKZ-BMSJAHLVSA-N. The full InChI is InChI=1S/C25H50O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26)27-2/h3-24H2,1-2H3/i2D3.
What are the key properties of trideuteriomethyl tetracosanoate?
trideuteriomethyl tetracosanoate has a molecular weight of 385.69 g/mol, XLogP of 8.76, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trideuteriomethyl tetracosanoate is sourced from PubChem (CID 172990177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).