trimethyl tetradecane-1,3,14-tricarboxylate

C20H36O6 — CID 91692688

IUPACtrimethyl tetradecane-1,3,14-tricarboxylate
SMILESCOC(=O)CCCCCCCCCCCC(CCC(=O)OC)C(=O)OC
InChIInChI=1S/C20H36O6/c1-24-18(21)14-12-10-8-6-4-5-7-9-11-13-17(20(23)26-3)15-16-19(22)25-2/h17H,4-16H2,1-3H3
InChIKeyAMMSNHWDRDRQCC-UHFFFAOYSA-N
MW372.50 g/mol
LogP4.19
Rot. Bonds16

About trimethyl tetradecane-1,3,14-tricarboxylate

trimethyl tetradecane-1,3,14-tricarboxylate (PubChem CID 91692688) has the molecular formula C20H36O6 and a molecular weight of 372.50 g/mol. Its IUPAC name is trimethyl tetradecane-1,3,14-tricarboxylate.

Molecular Properties

Compound Nametrimethyl tetradecane-1,3,14-tricarboxylate
PubChem CID91692688
Molecular FormulaC20H36O6
Molecular Weight372.50 g/mol
Exact Mass372.25
IUPAC Nametrimethyl tetradecane-1,3,14-tricarboxylate
SMILESCOC(=O)CCCCCCCCCCCC(CCC(=O)OC)C(=O)OC
InChIInChI=1S/C20H36O6/c1-24-18(21)14-12-10-8-6-4-5-7-9-11-13-17(20(23)26-3)15-16-19(22)25-2/h17H,4-16H2,1-3H3
InChIKeyAMMSNHWDRDRQCC-UHFFFAOYSA-N
XLogP4.19
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.50
LogP ≤ 54.19
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

Bis(2-ethylhexyl) azelate
CID 7642
Di-2-ethylhexyl sebacate
CID 31218
Diisooctyl Sebacate
CID 117949
Methyl 16-methylheptadecanoate
CID 110444
Hexyldecyl Laurate
CID 118154
Dioctyldodecyl Dodecanedioate
CID 10079011
2-Propylheptyl octanoate
CID 11855339
2-Ethylhexyl isohexadecanoate
CID 53749398
Phytanate
CID 11966211
Diisooctyl azelate
CID 66934
Bis(2-ethylhexyl) glutarate
CID 89482
Nonanedioic acid, diisodecyl ester
CID 119967

Frequently Asked Questions

What is the IUPAC name of trimethyl tetradecane-1,3,14-tricarboxylate?
The IUPAC name of trimethyl tetradecane-1,3,14-tricarboxylate (CID 91692688) is trimethyl tetradecane-1,3,14-tricarboxylate.
What is the SMILES notation for trimethyl tetradecane-1,3,14-tricarboxylate?
The canonical SMILES for trimethyl tetradecane-1,3,14-tricarboxylate is COC(=O)CCCCCCCCCCCC(CCC(=O)OC)C(=O)OC.
What is the InChIKey of trimethyl tetradecane-1,3,14-tricarboxylate?
The InChIKey is AMMSNHWDRDRQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O6/c1-24-18(21)14-12-10-8-6-4-5-7-9-11-13-17(20(23)26-3)15-16-19(22)25-2/h17H,4-16H2,1-3H3.
What are the key properties of trimethyl tetradecane-1,3,14-tricarboxylate?
trimethyl tetradecane-1,3,14-tricarboxylate has a molecular weight of 372.50 g/mol, XLogP of 4.19, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl tetradecane-1,3,14-tricarboxylate is sourced from PubChem (CID 91692688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).