trideuteriomethyl 8-methylnonanoate

C11H22O2 — CID 169442552

IUPACtrideuteriomethyl 8-methylnonanoate
SMILES[2H]C([2H])([2H])OC(=O)CCCCCCC(C)C
InChIInChI=1S/C11H22O2/c1-10(2)8-6-4-5-7-9-11(12)13-3/h10H,4-9H2,1-3H3/i3D3
InChIKeyUXZNAWMXEJTQCC-HPRDVNIFSA-N
MW189.31 g/mol
LogP3.16
Rot. Bonds8

About trideuteriomethyl 8-methylnonanoate

trideuteriomethyl 8-methylnonanoate (PubChem CID 169442552) has the molecular formula C11H22O2 and a molecular weight of 189.31 g/mol. Its IUPAC name is trideuteriomethyl 8-methylnonanoate.

Molecular Properties

Compound Nametrideuteriomethyl 8-methylnonanoate
PubChem CID169442552
Molecular FormulaC11H22O2
Molecular Weight189.31 g/mol
Exact Mass189.18
IUPAC Nametrideuteriomethyl 8-methylnonanoate
SMILES[2H]C([2H])([2H])OC(=O)CCCCCCC(C)C
InChIInChI=1S/C11H22O2/c1-10(2)8-6-4-5-7-9-11(12)13-3/h10H,4-9H2,1-3H3/i3D3
InChIKeyUXZNAWMXEJTQCC-HPRDVNIFSA-N
XLogP3.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.31
LogP ≤ 53.16
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 21-methyldocosanoate
CID 14178788
trideuteriomethyl 10-methyloctadecanoate
CID 171381344
7-methyloctanoyl 16-methylheptadecanoate
CID 140995309
trideuteriomethyl tetracosanoate
CID 172990177
10-methylundecyl 9-methyldecanoate
CID 139914472
14-methylpentadecyl 13-methyltetradecanoate
CID 139914439
14-methylpentadecyl 9-methyldecanoate
CID 139914480
tris(7-methyloctanoyloxy)stannyl 7-methyloctanoate
CID 140560305
bismuthane;ethyl 6-methylheptanoate
CID 175540267
ethyl 17-methyloctadecanoate
CID 122524767
bis(6-methylheptyl) undecanedioate
CID 141305471
bis(13-methyltetradecyl) nonanedioate
CID 121387990

Frequently Asked Questions

What is the IUPAC name of trideuteriomethyl 8-methylnonanoate?
The IUPAC name of trideuteriomethyl 8-methylnonanoate (CID 169442552) is trideuteriomethyl 8-methylnonanoate.
What is the SMILES notation for trideuteriomethyl 8-methylnonanoate?
The canonical SMILES for trideuteriomethyl 8-methylnonanoate is [2H]C([2H])([2H])OC(=O)CCCCCCC(C)C.
What is the InChIKey of trideuteriomethyl 8-methylnonanoate?
The InChIKey is UXZNAWMXEJTQCC-HPRDVNIFSA-N. The full InChI is InChI=1S/C11H22O2/c1-10(2)8-6-4-5-7-9-11(12)13-3/h10H,4-9H2,1-3H3/i3D3.
What are the key properties of trideuteriomethyl 8-methylnonanoate?
trideuteriomethyl 8-methylnonanoate has a molecular weight of 189.31 g/mol, XLogP of 3.16, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trideuteriomethyl 8-methylnonanoate is sourced from PubChem (CID 169442552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).