trimethyl decane-1,2,3-tricarboxylate

C16H28O6 — CID 23266711

IUPACtrimethyl decane-1,2,3-tricarboxylate
SMILESCCCCCCCC(C(=O)OC)C(CC(=O)OC)C(=O)OC
InChIInChI=1S/C16H28O6/c1-5-6-7-8-9-10-12(15(18)21-3)13(16(19)22-4)11-14(17)20-2/h12-13H,5-11H2,1-4H3
InChIKeyZNHBXJJUEGEDFZ-UHFFFAOYSA-N
MW316.39 g/mol
LogP2.49
Rot. Bonds11

About trimethyl decane-1,2,3-tricarboxylate

trimethyl decane-1,2,3-tricarboxylate (PubChem CID 23266711) has the molecular formula C16H28O6 and a molecular weight of 316.39 g/mol. Its IUPAC name is trimethyl decane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametrimethyl decane-1,2,3-tricarboxylate
PubChem CID23266711
Molecular FormulaC16H28O6
Molecular Weight316.39 g/mol
Exact Mass316.19
IUPAC Nametrimethyl decane-1,2,3-tricarboxylate
SMILESCCCCCCCC(C(=O)OC)C(CC(=O)OC)C(=O)OC
InChIInChI=1S/C16H28O6/c1-5-6-7-8-9-10-12(15(18)21-3)13(16(19)22-4)11-14(17)20-2/h12-13H,5-11H2,1-4H3
InChIKeyZNHBXJJUEGEDFZ-UHFFFAOYSA-N
XLogP2.49
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 52.49
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

Trimethyl pentane-1,3,5-tricarboxylate
CID 225713
Rangiformic acid
CID 101939806
Tetramethyl 1,2,3,4-butanetetracarboxylate
CID 225910
3-Methoxycarbonyl-2-methylnonanoic acid
CID 44406706
Trimethyl butane-1,2,4-tricarboxylate
CID 543737
1,2,4-Tris(2-ethylhexyl) 1,2,4-butanetricarboxylate
CID 24852
(1-Methylpentyl)succinate
CID 9543269
(2R)-2-[(2S)-1-methoxy-1-oxohexadecan-2-yl]butanedioic acid
CID 162932017
Dimethyl 2-hexylbutanedioate
CID 13548035
1,4-Dimethyl 2-dodecylbutanedioate
CID 15607602
Dimethyl 2-hexadecylbutanedioate
CID 4683022
Dimethyl 2-octylbutanedioate
CID 21678123

Frequently Asked Questions

What is the IUPAC name of trimethyl decane-1,2,3-tricarboxylate?
The IUPAC name of trimethyl decane-1,2,3-tricarboxylate (CID 23266711) is trimethyl decane-1,2,3-tricarboxylate.
What is the SMILES notation for trimethyl decane-1,2,3-tricarboxylate?
The canonical SMILES for trimethyl decane-1,2,3-tricarboxylate is CCCCCCCC(C(=O)OC)C(CC(=O)OC)C(=O)OC.
What is the InChIKey of trimethyl decane-1,2,3-tricarboxylate?
The InChIKey is ZNHBXJJUEGEDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O6/c1-5-6-7-8-9-10-12(15(18)21-3)13(16(19)22-4)11-14(17)20-2/h12-13H,5-11H2,1-4H3.
What are the key properties of trimethyl decane-1,2,3-tricarboxylate?
trimethyl decane-1,2,3-tricarboxylate has a molecular weight of 316.39 g/mol, XLogP of 2.49, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl decane-1,2,3-tricarboxylate is sourced from PubChem (CID 23266711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).