triethyl pentane-1,1,1-tricarboxylate

C14H24O6 — CID 12549956

IUPACtriethyl pentane-1,1,1-tricarboxylate
SMILESCCCCC(C(=O)OCC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H24O6/c1-5-9-10-14(11(15)18-6-2,12(16)19-7-3)13(17)20-8-4/h5-10H2,1-4H3
InChIKeyARUPOWQWVCDPSH-UHFFFAOYSA-N
MW288.34 g/mol
LogP1.85
Rot. Bonds9

About triethyl pentane-1,1,1-tricarboxylate

triethyl pentane-1,1,1-tricarboxylate (PubChem CID 12549956) has the molecular formula C14H24O6 and a molecular weight of 288.34 g/mol. Its IUPAC name is triethyl pentane-1,1,1-tricarboxylate.

Molecular Properties

Compound Nametriethyl pentane-1,1,1-tricarboxylate
PubChem CID12549956
Molecular FormulaC14H24O6
Molecular Weight288.34 g/mol
Exact Mass288.16
IUPAC Nametriethyl pentane-1,1,1-tricarboxylate
SMILESCCCCC(C(=O)OCC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H24O6/c1-5-9-10-14(11(15)18-6-2,12(16)19-7-3)13(17)20-8-4/h5-10H2,1-4H3
InChIKeyARUPOWQWVCDPSH-UHFFFAOYSA-N
XLogP1.85
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of triethyl pentane-1,1,1-tricarboxylate?
The IUPAC name of triethyl pentane-1,1,1-tricarboxylate (CID 12549956) is triethyl pentane-1,1,1-tricarboxylate.
What is the SMILES notation for triethyl pentane-1,1,1-tricarboxylate?
The canonical SMILES for triethyl pentane-1,1,1-tricarboxylate is CCCCC(C(=O)OCC)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of triethyl pentane-1,1,1-tricarboxylate?
The InChIKey is ARUPOWQWVCDPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O6/c1-5-9-10-14(11(15)18-6-2,12(16)19-7-3)13(17)20-8-4/h5-10H2,1-4H3.
What are the key properties of triethyl pentane-1,1,1-tricarboxylate?
triethyl pentane-1,1,1-tricarboxylate has a molecular weight of 288.34 g/mol, XLogP of 1.85, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl pentane-1,1,1-tricarboxylate is sourced from PubChem (CID 12549956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).