triethyl (4S)-cyclohexa-1,5-diene-1,2,4-tricarboxylate

C15H20O6 — CID 121367126

IUPACtriethyl (4S)-cyclohexa-1,5-diene-1,2,4-tricarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)C[C@H](C(=O)OCC)C=C1
InChIInChI=1S/C15H20O6/c1-4-19-13(16)10-7-8-11(14(17)20-5-2)12(9-10)15(18)21-6-3/h7-8,10H,4-6,9H2,1-3H3/t10-/m1/s1
InChIKeyCMMXXYMQUIBSFK-SNVBAGLBSA-N
MW296.32 g/mol
LogP1.55
Rot. Bonds6

About triethyl (4S)-cyclohexa-1,5-diene-1,2,4-tricarboxylate

triethyl (4S)-cyclohexa-1,5-diene-1,2,4-tricarboxylate (PubChem CID 121367126) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is triethyl (4S)-cyclohexa-1,5-diene-1,2,4-tricarboxylate.

Molecular Properties

Compound Nametriethyl (4S)-cyclohexa-1,5-diene-1,2,4-tricarboxylate
PubChem CID121367126
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Nametriethyl (4S)-cyclohexa-1,5-diene-1,2,4-tricarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)C[C@H](C(=O)OCC)C=C1
InChIInChI=1S/C15H20O6/c1-4-19-13(16)10-7-8-11(14(17)20-5-2)12(9-10)15(18)21-6-3/h7-8,10H,4-6,9H2,1-3H3/t10-/m1/s1
InChIKeyCMMXXYMQUIBSFK-SNVBAGLBSA-N
XLogP1.55
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of triethyl (4S)-cyclohexa-1,5-diene-1,2,4-tricarboxylate?
The IUPAC name of triethyl (4S)-cyclohexa-1,5-diene-1,2,4-tricarboxylate (CID 121367126) is triethyl (4S)-cyclohexa-1,5-diene-1,2,4-tricarboxylate.
What is the SMILES notation for triethyl (4S)-cyclohexa-1,5-diene-1,2,4-tricarboxylate?
The canonical SMILES for triethyl (4S)-cyclohexa-1,5-diene-1,2,4-tricarboxylate is CCOC(=O)C1=C(C(=O)OCC)C[C@H](C(=O)OCC)C=C1.
What is the InChIKey of triethyl (4S)-cyclohexa-1,5-diene-1,2,4-tricarboxylate?
The InChIKey is CMMXXYMQUIBSFK-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H20O6/c1-4-19-13(16)10-7-8-11(14(17)20-5-2)12(9-10)15(18)21-6-3/h7-8,10H,4-6,9H2,1-3H3/t10-/m1/s1.
What are the key properties of triethyl (4S)-cyclohexa-1,5-diene-1,2,4-tricarboxylate?
triethyl (4S)-cyclohexa-1,5-diene-1,2,4-tricarboxylate has a molecular weight of 296.32 g/mol, XLogP of 1.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl (4S)-cyclohexa-1,5-diene-1,2,4-tricarboxylate is sourced from PubChem (CID 121367126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).