trimethyl 1-methylhexadecane-1,8,16-tricarboxylate

C23H42O6 — CID 567053

IUPACtrimethyl 1-methylhexadecane-1,8,16-tricarboxylate
SMILESCOC(=O)CCCCCCCCC(CCCCCCC(C)C(=O)OC)C(=O)OC
InChIInChI=1S/C23H42O6/c1-19(22(25)28-3)15-11-9-10-13-17-20(23(26)29-4)16-12-7-5-6-8-14-18-21(24)27-2/h19-20H,5-18H2,1-4H3
InChIKeyIBDRPHOWVZGEDR-UHFFFAOYSA-N
MW414.58 g/mol
LogP5.22
Rot. Bonds18

About trimethyl 1-methylhexadecane-1,8,16-tricarboxylate

trimethyl 1-methylhexadecane-1,8,16-tricarboxylate (PubChem CID 567053) has the molecular formula C23H42O6 and a molecular weight of 414.58 g/mol. Its IUPAC name is trimethyl 1-methylhexadecane-1,8,16-tricarboxylate.

Molecular Properties

Compound Nametrimethyl 1-methylhexadecane-1,8,16-tricarboxylate
PubChem CID567053
Molecular FormulaC23H42O6
Molecular Weight414.58 g/mol
Exact Mass414.30
IUPAC Nametrimethyl 1-methylhexadecane-1,8,16-tricarboxylate
SMILESCOC(=O)CCCCCCCCC(CCCCCCC(C)C(=O)OC)C(=O)OC
InChIInChI=1S/C23H42O6/c1-19(22(25)28-3)15-11-9-10-13-17-20(23(26)29-4)16-12-7-5-6-8-14-18-21(24)27-2/h19-20H,5-18H2,1-4H3
InChIKeyIBDRPHOWVZGEDR-UHFFFAOYSA-N
XLogP5.22
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.58
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-methylnonanedioate
CID 560319
trimethyl heptadecane-1,7,17-tricarboxylate
CID 102526998
tetramethyl tetradecane-1,4,11,14-tetracarboxylate
CID 142703786
methyl 2-methyldodecanoate;methyl tridecanoate
CID 175026615
dimethyl (2S)-2-tetradecylnonanedioate
CID 98231179
dimethyl 2-tetradecylnonanedioate
CID 4222825
dimethyl 2-ethylnonanedioate
CID 87129030
dimethyl 2-ethyloctadecanedioate
CID 87117347
19-methoxy-18-methyl-19-oxononadecanoic acid
CID 89462442
dimethyl 2-(4-oxobutyl)heptanedioate
CID 141336687
dimethyl 2-acetamidononanedioate
CID 71387450
methyl (2S)-2,13-dimethyltetradecanoate
CID 169492700

Frequently Asked Questions

What is the IUPAC name of trimethyl 1-methylhexadecane-1,8,16-tricarboxylate?
The IUPAC name of trimethyl 1-methylhexadecane-1,8,16-tricarboxylate (CID 567053) is trimethyl 1-methylhexadecane-1,8,16-tricarboxylate.
What is the SMILES notation for trimethyl 1-methylhexadecane-1,8,16-tricarboxylate?
The canonical SMILES for trimethyl 1-methylhexadecane-1,8,16-tricarboxylate is COC(=O)CCCCCCCCC(CCCCCCC(C)C(=O)OC)C(=O)OC.
What is the InChIKey of trimethyl 1-methylhexadecane-1,8,16-tricarboxylate?
The InChIKey is IBDRPHOWVZGEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O6/c1-19(22(25)28-3)15-11-9-10-13-17-20(23(26)29-4)16-12-7-5-6-8-14-18-21(24)27-2/h19-20H,5-18H2,1-4H3.
What are the key properties of trimethyl 1-methylhexadecane-1,8,16-tricarboxylate?
trimethyl 1-methylhexadecane-1,8,16-tricarboxylate has a molecular weight of 414.58 g/mol, XLogP of 5.22, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl 1-methylhexadecane-1,8,16-tricarboxylate is sourced from PubChem (CID 567053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).