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

C12H14O6 — CID 121367125

IUPACtrimethyl (4S)-cyclohexa-1,5-diene-1,2,4-tricarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C[C@H](C(=O)OC)C=C1
InChIInChI=1S/C12H14O6/c1-16-10(13)7-4-5-8(11(14)17-2)9(6-7)12(15)18-3/h4-5,7H,6H2,1-3H3/t7-/m1/s1
InChIKeyXMIDEKZCUXFRQV-SSDOTTSWSA-N
MW254.24 g/mol
LogP0.38
Rot. Bonds3

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

trimethyl (4S)-cyclohexa-1,5-diene-1,2,4-tricarboxylate (PubChem CID 121367125) has the molecular formula C12H14O6 and a molecular weight of 254.24 g/mol. Its IUPAC name is trimethyl (4S)-cyclohexa-1,5-diene-1,2,4-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (4S)-cyclohexa-1,5-diene-1,2,4-tricarboxylate
PubChem CID121367125
Molecular FormulaC12H14O6
Molecular Weight254.24 g/mol
Exact Mass254.08
IUPAC Nametrimethyl (4S)-cyclohexa-1,5-diene-1,2,4-tricarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C[C@H](C(=O)OC)C=C1
InChIInChI=1S/C12H14O6/c1-16-10(13)7-4-5-8(11(14)17-2)9(6-7)12(15)18-3/h4-5,7H,6H2,1-3H3/t7-/m1/s1
InChIKeyXMIDEKZCUXFRQV-SSDOTTSWSA-N
XLogP0.38
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 50.38
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 trimethyl (4S)-cyclohexa-1,5-diene-1,2,4-tricarboxylate?
The IUPAC name of trimethyl (4S)-cyclohexa-1,5-diene-1,2,4-tricarboxylate (CID 121367125) is trimethyl (4S)-cyclohexa-1,5-diene-1,2,4-tricarboxylate.
What is the SMILES notation for trimethyl (4S)-cyclohexa-1,5-diene-1,2,4-tricarboxylate?
The canonical SMILES for trimethyl (4S)-cyclohexa-1,5-diene-1,2,4-tricarboxylate is COC(=O)C1=C(C(=O)OC)C[C@H](C(=O)OC)C=C1.
What is the InChIKey of trimethyl (4S)-cyclohexa-1,5-diene-1,2,4-tricarboxylate?
The InChIKey is XMIDEKZCUXFRQV-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H14O6/c1-16-10(13)7-4-5-8(11(14)17-2)9(6-7)12(15)18-3/h4-5,7H,6H2,1-3H3/t7-/m1/s1.
What are the key properties of trimethyl (4S)-cyclohexa-1,5-diene-1,2,4-tricarboxylate?
trimethyl (4S)-cyclohexa-1,5-diene-1,2,4-tricarboxylate has a molecular weight of 254.24 g/mol, XLogP of 0.38, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (4S)-cyclohexa-1,5-diene-1,2,4-tricarboxylate is sourced from PubChem (CID 121367125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).