trideuteriomethyl 10-methyloctadecanoate

C20H40O2 — CID 171381344

IUPACtrideuteriomethyl 10-methyloctadecanoate
SMILES[2H]C([2H])([2H])OC(=O)CCCCCCCCC(C)CCCCCCCC
InChIInChI=1S/C20H40O2/c1-4-5-6-7-10-13-16-19(2)17-14-11-8-9-12-15-18-20(21)22-3/h19H,4-18H2,1-3H3/i3D3
InChIKeyATERKICZYCBQCQ-HPRDVNIFSA-N
MW315.56 g/mol
LogP6.67
Rot. Bonds17

About trideuteriomethyl 10-methyloctadecanoate

trideuteriomethyl 10-methyloctadecanoate (PubChem CID 171381344) has the molecular formula C20H40O2 and a molecular weight of 315.56 g/mol. Its IUPAC name is trideuteriomethyl 10-methyloctadecanoate.

Molecular Properties

Compound Nametrideuteriomethyl 10-methyloctadecanoate
PubChem CID171381344
Molecular FormulaC20H40O2
Molecular Weight315.56 g/mol
Exact Mass315.32
IUPAC Nametrideuteriomethyl 10-methyloctadecanoate
SMILES[2H]C([2H])([2H])OC(=O)CCCCCCCCC(C)CCCCCCCC
InChIInChI=1S/C20H40O2/c1-4-5-6-7-10-13-16-19(2)17-14-11-8-9-12-15-18-20(21)22-3/h19H,4-18H2,1-3H3/i3D3
InChIKeyATERKICZYCBQCQ-HPRDVNIFSA-N
XLogP6.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.56
LogP ≤ 56.67
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

methyl 17-methyltetracosanoate
CID 91697154
methyl 7-methyldodecanoate
CID 162457531
trideuteriomethyl tetracosanoate
CID 172990177
trideuteriomethyl 8-methylnonanoate
CID 169442552
azane;methyl 4-methylhexadecanoate
CID 174610409
bis(3-methyltetradecyl) hexanedioate
CID 177339640
methyl 8-hydroxyhexadecanoate
CID 11323641
methyl 9-hydroxyoctadecanoate
CID 593159
methyl (9R)-9-hydroxydocosanoate
CID 134814034
methyl 10,15-dimethylheptadecanoate
CID 162457552
2-methylundecyl undecanoate
CID 71429255
methyl (11S)-11-hydroxyhexadecanoate
CID 10493478

Frequently Asked Questions

What is the IUPAC name of trideuteriomethyl 10-methyloctadecanoate?
The IUPAC name of trideuteriomethyl 10-methyloctadecanoate (CID 171381344) is trideuteriomethyl 10-methyloctadecanoate.
What is the SMILES notation for trideuteriomethyl 10-methyloctadecanoate?
The canonical SMILES for trideuteriomethyl 10-methyloctadecanoate is [2H]C([2H])([2H])OC(=O)CCCCCCCCC(C)CCCCCCCC.
What is the InChIKey of trideuteriomethyl 10-methyloctadecanoate?
The InChIKey is ATERKICZYCBQCQ-HPRDVNIFSA-N. The full InChI is InChI=1S/C20H40O2/c1-4-5-6-7-10-13-16-19(2)17-14-11-8-9-12-15-18-20(21)22-3/h19H,4-18H2,1-3H3/i3D3.
What are the key properties of trideuteriomethyl 10-methyloctadecanoate?
trideuteriomethyl 10-methyloctadecanoate has a molecular weight of 315.56 g/mol, XLogP of 6.67, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trideuteriomethyl 10-methyloctadecanoate is sourced from PubChem (CID 171381344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).