triethyl 2,7-dimethyloctane-3,3,4-tricarboxylate

C19H34O6 — CID 156579985

IUPACtriethyl 2,7-dimethyloctane-3,3,4-tricarboxylate
SMILESCCOC(=O)C(CC(C)C)C(CC(C)C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C19H34O6/c1-8-23-16(20)15(11-13(4)5)19(12-14(6)7,17(21)24-9-2)18(22)25-10-3/h13-15H,8-12H2,1-7H3
InChIKeyYKNMWSBXUPLMPZ-UHFFFAOYSA-N
MW358.48 g/mol
LogP3.37
Rot. Bonds11

About triethyl 2,7-dimethyloctane-3,3,4-tricarboxylate

triethyl 2,7-dimethyloctane-3,3,4-tricarboxylate (PubChem CID 156579985) has the molecular formula C19H34O6 and a molecular weight of 358.48 g/mol. Its IUPAC name is triethyl 2,7-dimethyloctane-3,3,4-tricarboxylate.

Molecular Properties

Compound Nametriethyl 2,7-dimethyloctane-3,3,4-tricarboxylate
PubChem CID156579985
Molecular FormulaC19H34O6
Molecular Weight358.48 g/mol
Exact Mass358.24
IUPAC Nametriethyl 2,7-dimethyloctane-3,3,4-tricarboxylate
SMILESCCOC(=O)C(CC(C)C)C(CC(C)C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C19H34O6/c1-8-23-16(20)15(11-13(4)5)19(12-14(6)7,17(21)24-9-2)18(22)25-10-3/h13-15H,8-12H2,1-7H3
InChIKeyYKNMWSBXUPLMPZ-UHFFFAOYSA-N
XLogP3.37
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.37
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 2,7-dimethyloctane-3,3,4-tricarboxylate?
The IUPAC name of triethyl 2,7-dimethyloctane-3,3,4-tricarboxylate (CID 156579985) is triethyl 2,7-dimethyloctane-3,3,4-tricarboxylate.
What is the SMILES notation for triethyl 2,7-dimethyloctane-3,3,4-tricarboxylate?
The canonical SMILES for triethyl 2,7-dimethyloctane-3,3,4-tricarboxylate is CCOC(=O)C(CC(C)C)C(CC(C)C)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of triethyl 2,7-dimethyloctane-3,3,4-tricarboxylate?
The InChIKey is YKNMWSBXUPLMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O6/c1-8-23-16(20)15(11-13(4)5)19(12-14(6)7,17(21)24-9-2)18(22)25-10-3/h13-15H,8-12H2,1-7H3.
What are the key properties of triethyl 2,7-dimethyloctane-3,3,4-tricarboxylate?
triethyl 2,7-dimethyloctane-3,3,4-tricarboxylate has a molecular weight of 358.48 g/mol, XLogP of 3.37, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl 2,7-dimethyloctane-3,3,4-tricarboxylate is sourced from PubChem (CID 156579985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).