methyl 13,13,14,14-tetradeuteriohexadecanoate

C17H34O2 — CID 71480096

IUPACmethyl 13,13,14,14-tetradeuteriohexadecanoate
SMILES[2H]C([2H])(CC)C([2H])([2H])CCCCCCCCCCCC(=O)OC
InChIInChI=1S/C17H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h3-16H2,1-2H3/i4D2,5D2
InChIKeyFLIACVVOZYBSBS-CQOLUAMGSA-N
MW274.48 g/mol
LogP5.64
Rot. Bonds14

About methyl 13,13,14,14-tetradeuteriohexadecanoate

methyl 13,13,14,14-tetradeuteriohexadecanoate (PubChem CID 71480096) has the molecular formula C17H34O2 and a molecular weight of 274.48 g/mol. Its IUPAC name is methyl 13,13,14,14-tetradeuteriohexadecanoate.

Molecular Properties

Compound Namemethyl 13,13,14,14-tetradeuteriohexadecanoate
PubChem CID71480096
Molecular FormulaC17H34O2
Molecular Weight274.48 g/mol
Exact Mass274.28
IUPAC Namemethyl 13,13,14,14-tetradeuteriohexadecanoate
SMILES[2H]C([2H])(CC)C([2H])([2H])CCCCCCCCCCCC(=O)OC
InChIInChI=1S/C17H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h3-16H2,1-2H3/i4D2,5D2
InChIKeyFLIACVVOZYBSBS-CQOLUAMGSA-N
XLogP5.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.48
LogP ≤ 55.64
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 heptadecanoate
CID 15609
methyl tetradecanoate
CID 89052795
methyl heptanoate
CID 7826
methyl octadecanoate;methyl octanoate
CID 157178883
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl dotriacontanedioate
CID 14325565
dimethyl tricosanedioate
CID 12632762
methanol;methyl decanoate
CID 174459243
methyl heptanoate;dihydrochloride
CID 140971064
methyl nonanoate;hydrochloride
CID 141151355
CID 159528754
CID 159528754
potassium;hydride;methyl octadecanoate
CID 175153010

Frequently Asked Questions

What is the IUPAC name of methyl 13,13,14,14-tetradeuteriohexadecanoate?
The IUPAC name of methyl 13,13,14,14-tetradeuteriohexadecanoate (CID 71480096) is methyl 13,13,14,14-tetradeuteriohexadecanoate.
What is the SMILES notation for methyl 13,13,14,14-tetradeuteriohexadecanoate?
The canonical SMILES for methyl 13,13,14,14-tetradeuteriohexadecanoate is [2H]C([2H])(CC)C([2H])([2H])CCCCCCCCCCCC(=O)OC.
What is the InChIKey of methyl 13,13,14,14-tetradeuteriohexadecanoate?
The InChIKey is FLIACVVOZYBSBS-CQOLUAMGSA-N. The full InChI is InChI=1S/C17H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h3-16H2,1-2H3/i4D2,5D2.
What are the key properties of methyl 13,13,14,14-tetradeuteriohexadecanoate?
methyl 13,13,14,14-tetradeuteriohexadecanoate has a molecular weight of 274.48 g/mol, XLogP of 5.64, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 13,13,14,14-tetradeuteriohexadecanoate is sourced from PubChem (CID 71480096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).