trimethyl heptadecane-1,7,17-tricarboxylate

C23H42O6 — CID 102526998

IUPACtrimethyl heptadecane-1,7,17-tricarboxylate
SMILESCOC(=O)CCCCCCCCCCC(CCCCCCC(=O)OC)C(=O)OC
InChIInChI=1S/C23H42O6/c1-27-21(24)18-14-9-7-5-4-6-8-12-16-20(23(26)29-3)17-13-10-11-15-19-22(25)28-2/h20H,4-19H2,1-3H3
InChIKeyHYVSONPBDJUGDY-UHFFFAOYSA-N
MW414.58 g/mol
LogP5.36
Rot. Bonds19

About trimethyl heptadecane-1,7,17-tricarboxylate

trimethyl heptadecane-1,7,17-tricarboxylate (PubChem CID 102526998) has the molecular formula C23H42O6 and a molecular weight of 414.58 g/mol. Its IUPAC name is trimethyl heptadecane-1,7,17-tricarboxylate.

Molecular Properties

Compound Nametrimethyl heptadecane-1,7,17-tricarboxylate
PubChem CID102526998
Molecular FormulaC23H42O6
Molecular Weight414.58 g/mol
Exact Mass414.30
IUPAC Nametrimethyl heptadecane-1,7,17-tricarboxylate
SMILESCOC(=O)CCCCCCCCCCC(CCCCCCC(=O)OC)C(=O)OC
InChIInChI=1S/C23H42O6/c1-27-21(24)18-14-9-7-5-4-6-8-12-16-20(23(26)29-3)17-13-10-11-15-19-22(25)28-2/h20H,4-19H2,1-3H3
InChIKeyHYVSONPBDJUGDY-UHFFFAOYSA-N
XLogP5.36
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.58
LogP ≤ 55.36
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

tetramethyl tetradecane-1,4,11,14-tetracarboxylate
CID 142703786
dimethyl (2S)-2-tetradecylnonanedioate
CID 98231179
dimethyl 2-tetradecylnonanedioate
CID 4222825
trimethyl 1-methylhexadecane-1,8,16-tricarboxylate
CID 567053
dimethyl 2-ethylnonanedioate
CID 87129030
dimethyl 2-ethyloctadecanedioate
CID 87117347
dimethyl 2-(4-oxobutyl)heptanedioate
CID 141336687
dimethyl 2-methylnonanedioate
CID 560319
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl dotriacontanedioate
CID 14325565
dimethyl 2-(2,2-diisocyanatoethyl)octanedioate
CID 88651852
dimethyl tricosanedioate
CID 12632762

Frequently Asked Questions

What is the IUPAC name of trimethyl heptadecane-1,7,17-tricarboxylate?
The IUPAC name of trimethyl heptadecane-1,7,17-tricarboxylate (CID 102526998) is trimethyl heptadecane-1,7,17-tricarboxylate.
What is the SMILES notation for trimethyl heptadecane-1,7,17-tricarboxylate?
The canonical SMILES for trimethyl heptadecane-1,7,17-tricarboxylate is COC(=O)CCCCCCCCCCC(CCCCCCC(=O)OC)C(=O)OC.
What is the InChIKey of trimethyl heptadecane-1,7,17-tricarboxylate?
The InChIKey is HYVSONPBDJUGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O6/c1-27-21(24)18-14-9-7-5-4-6-8-12-16-20(23(26)29-3)17-13-10-11-15-19-22(25)28-2/h20H,4-19H2,1-3H3.
What are the key properties of trimethyl heptadecane-1,7,17-tricarboxylate?
trimethyl heptadecane-1,7,17-tricarboxylate has a molecular weight of 414.58 g/mol, XLogP of 5.36, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl heptadecane-1,7,17-tricarboxylate is sourced from PubChem (CID 102526998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).