triethyl (E)-2,4-dimethylpent-4-ene-1,1,5-tricarboxylate

C16H26O6 — CID 15004391

IUPACtriethyl (E)-2,4-dimethylpent-4-ene-1,1,5-tricarboxylate
SMILESCCOC(=O)/C=C(\C)CC(C)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H26O6/c1-6-20-13(17)10-11(4)9-12(5)14(15(18)21-7-2)16(19)22-8-3/h10,12,14H,6-9H2,1-5H3/b11-10+
InChIKeyRHQNINSBSWSGEJ-ZHACJKMWSA-N
MW314.38 g/mol
LogP2.26
Rot. Bonds9

About triethyl (E)-2,4-dimethylpent-4-ene-1,1,5-tricarboxylate

triethyl (E)-2,4-dimethylpent-4-ene-1,1,5-tricarboxylate (PubChem CID 15004391) has the molecular formula C16H26O6 and a molecular weight of 314.38 g/mol. Its IUPAC name is triethyl (E)-2,4-dimethylpent-4-ene-1,1,5-tricarboxylate.

Molecular Properties

Compound Nametriethyl (E)-2,4-dimethylpent-4-ene-1,1,5-tricarboxylate
PubChem CID15004391
Molecular FormulaC16H26O6
Molecular Weight314.38 g/mol
Exact Mass314.17
IUPAC Nametriethyl (E)-2,4-dimethylpent-4-ene-1,1,5-tricarboxylate
SMILESCCOC(=O)/C=C(\C)CC(C)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H26O6/c1-6-20-13(17)10-11(4)9-12(5)14(15(18)21-7-2)16(19)22-8-3/h10,12,14H,6-9H2,1-5H3/b11-10+
InChIKeyRHQNINSBSWSGEJ-ZHACJKMWSA-N
XLogP2.26
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.26
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of triethyl (E)-2,4-dimethylpent-4-ene-1,1,5-tricarboxylate?
The IUPAC name of triethyl (E)-2,4-dimethylpent-4-ene-1,1,5-tricarboxylate (CID 15004391) is triethyl (E)-2,4-dimethylpent-4-ene-1,1,5-tricarboxylate.
What is the SMILES notation for triethyl (E)-2,4-dimethylpent-4-ene-1,1,5-tricarboxylate?
The canonical SMILES for triethyl (E)-2,4-dimethylpent-4-ene-1,1,5-tricarboxylate is CCOC(=O)/C=C(\C)CC(C)C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of triethyl (E)-2,4-dimethylpent-4-ene-1,1,5-tricarboxylate?
The InChIKey is RHQNINSBSWSGEJ-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H26O6/c1-6-20-13(17)10-11(4)9-12(5)14(15(18)21-7-2)16(19)22-8-3/h10,12,14H,6-9H2,1-5H3/b11-10+.
What are the key properties of triethyl (E)-2,4-dimethylpent-4-ene-1,1,5-tricarboxylate?
triethyl (E)-2,4-dimethylpent-4-ene-1,1,5-tricarboxylate has a molecular weight of 314.38 g/mol, XLogP of 2.26, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl (E)-2,4-dimethylpent-4-ene-1,1,5-tricarboxylate is sourced from PubChem (CID 15004391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).