trimethyl (Z)-4-(5,5-diacetyloxy-6-oxocyclohexa-1,3-dien-1-yl)but-1-ene-1,2,4-tricarboxylate

C20H22O11 — CID 134982178

IUPACtrimethyl (Z)-4-(5,5-diacetyloxy-6-oxocyclohexa-1,3-dien-1-yl)but-1-ene-1,2,4-tricarboxylate
SMILESCOC(=O)/C=C(/CC(C(=O)OC)C1=CC=CC(OC(C)=O)(OC(C)=O)C1=O)C(=O)OC
InChIInChI=1S/C20H22O11/c1-11(21)30-20(31-12(2)22)8-6-7-14(17(20)24)15(19(26)29-5)9-13(18(25)28-4)10-16(23)27-3/h6-8,10,15H,9H2,1-5H3/b13-10-
InChIKeyAPKLGLDAUYBDBA-RAXLEYEMSA-N
MW438.39 g/mol
LogP0.33
Rot. Bonds8

About trimethyl (Z)-4-(5,5-diacetyloxy-6-oxocyclohexa-1,3-dien-1-yl)but-1-ene-1,2,4-tricarboxylate

trimethyl (Z)-4-(5,5-diacetyloxy-6-oxocyclohexa-1,3-dien-1-yl)but-1-ene-1,2,4-tricarboxylate (PubChem CID 134982178) has the molecular formula C20H22O11 and a molecular weight of 438.39 g/mol. Its IUPAC name is trimethyl (Z)-4-(5,5-diacetyloxy-6-oxocyclohexa-1,3-dien-1-yl)but-1-ene-1,2,4-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (Z)-4-(5,5-diacetyloxy-6-oxocyclohexa-1,3-dien-1-yl)but-1-ene-1,2,4-tricarboxylate
PubChem CID134982178
Molecular FormulaC20H22O11
Molecular Weight438.39 g/mol
Exact Mass438.12
IUPAC Nametrimethyl (Z)-4-(5,5-diacetyloxy-6-oxocyclohexa-1,3-dien-1-yl)but-1-ene-1,2,4-tricarboxylate
SMILESCOC(=O)/C=C(/CC(C(=O)OC)C1=CC=CC(OC(C)=O)(OC(C)=O)C1=O)C(=O)OC
InChIInChI=1S/C20H22O11/c1-11(21)30-20(31-12(2)22)8-6-7-14(17(20)24)15(19(26)29-5)9-13(18(25)28-4)10-16(23)27-3/h6-8,10,15H,9H2,1-5H3/b13-10-
InChIKeyAPKLGLDAUYBDBA-RAXLEYEMSA-N
XLogP0.33
TPSA148.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.39
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl (Z)-4-(5,5-diacetyloxy-6-oxocyclohexa-1,3-dien-1-yl)but-1-ene-1,2,4-tricarboxylate?
The IUPAC name of trimethyl (Z)-4-(5,5-diacetyloxy-6-oxocyclohexa-1,3-dien-1-yl)but-1-ene-1,2,4-tricarboxylate (CID 134982178) is trimethyl (Z)-4-(5,5-diacetyloxy-6-oxocyclohexa-1,3-dien-1-yl)but-1-ene-1,2,4-tricarboxylate.
What is the SMILES notation for trimethyl (Z)-4-(5,5-diacetyloxy-6-oxocyclohexa-1,3-dien-1-yl)but-1-ene-1,2,4-tricarboxylate?
The canonical SMILES for trimethyl (Z)-4-(5,5-diacetyloxy-6-oxocyclohexa-1,3-dien-1-yl)but-1-ene-1,2,4-tricarboxylate is COC(=O)/C=C(/CC(C(=O)OC)C1=CC=CC(OC(C)=O)(OC(C)=O)C1=O)C(=O)OC.
What is the InChIKey of trimethyl (Z)-4-(5,5-diacetyloxy-6-oxocyclohexa-1,3-dien-1-yl)but-1-ene-1,2,4-tricarboxylate?
The InChIKey is APKLGLDAUYBDBA-RAXLEYEMSA-N. The full InChI is InChI=1S/C20H22O11/c1-11(21)30-20(31-12(2)22)8-6-7-14(17(20)24)15(19(26)29-5)9-13(18(25)28-4)10-16(23)27-3/h6-8,10,15H,9H2,1-5H3/b13-10-.
What are the key properties of trimethyl (Z)-4-(5,5-diacetyloxy-6-oxocyclohexa-1,3-dien-1-yl)but-1-ene-1,2,4-tricarboxylate?
trimethyl (Z)-4-(5,5-diacetyloxy-6-oxocyclohexa-1,3-dien-1-yl)but-1-ene-1,2,4-tricarboxylate has a molecular weight of 438.39 g/mol, XLogP of 0.33, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (Z)-4-(5,5-diacetyloxy-6-oxocyclohexa-1,3-dien-1-yl)but-1-ene-1,2,4-tricarboxylate is sourced from PubChem (CID 134982178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).