1-O-ethyl 2-O,4-O-dimethyl (Z)-1-methylbut-1-ene-1,2,4-tricarboxylate

C12H18O6 — CID 89232988

IUPAC1-O-ethyl 2-O,4-O-dimethyl (Z)-1-methylbut-1-ene-1,2,4-tricarboxylate
SMILESCCOC(=O)/C(C)=C(/CCC(=O)OC)C(=O)OC
InChIInChI=1S/C12H18O6/c1-5-18-11(14)8(2)9(12(15)17-4)6-7-10(13)16-3/h5-7H2,1-4H3/b9-8-
InChIKeyWDVBZZBTDQCQBT-HJWRWDBZSA-N
MW258.27 g/mol
LogP0.99
Rot. Bonds6

About 1-O-ethyl 2-O,4-O-dimethyl (Z)-1-methylbut-1-ene-1,2,4-tricarboxylate

1-O-ethyl 2-O,4-O-dimethyl (Z)-1-methylbut-1-ene-1,2,4-tricarboxylate (PubChem CID 89232988) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is 1-O-ethyl 2-O,4-O-dimethyl (Z)-1-methylbut-1-ene-1,2,4-tricarboxylate.

Molecular Properties

Compound Name1-O-ethyl 2-O,4-O-dimethyl (Z)-1-methylbut-1-ene-1,2,4-tricarboxylate
PubChem CID89232988
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Name1-O-ethyl 2-O,4-O-dimethyl (Z)-1-methylbut-1-ene-1,2,4-tricarboxylate
SMILESCCOC(=O)/C(C)=C(/CCC(=O)OC)C(=O)OC
InChIInChI=1S/C12H18O6/c1-5-18-11(14)8(2)9(12(15)17-4)6-7-10(13)16-3/h5-7H2,1-4H3/b9-8-
InChIKeyWDVBZZBTDQCQBT-HJWRWDBZSA-N
XLogP0.99
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 2-O,4-O-dimethyl (Z)-1-methylbut-1-ene-1,2,4-tricarboxylate?
The IUPAC name of 1-O-ethyl 2-O,4-O-dimethyl (Z)-1-methylbut-1-ene-1,2,4-tricarboxylate (CID 89232988) is 1-O-ethyl 2-O,4-O-dimethyl (Z)-1-methylbut-1-ene-1,2,4-tricarboxylate.
What is the SMILES notation for 1-O-ethyl 2-O,4-O-dimethyl (Z)-1-methylbut-1-ene-1,2,4-tricarboxylate?
The canonical SMILES for 1-O-ethyl 2-O,4-O-dimethyl (Z)-1-methylbut-1-ene-1,2,4-tricarboxylate is CCOC(=O)/C(C)=C(/CCC(=O)OC)C(=O)OC.
What is the InChIKey of 1-O-ethyl 2-O,4-O-dimethyl (Z)-1-methylbut-1-ene-1,2,4-tricarboxylate?
The InChIKey is WDVBZZBTDQCQBT-HJWRWDBZSA-N. The full InChI is InChI=1S/C12H18O6/c1-5-18-11(14)8(2)9(12(15)17-4)6-7-10(13)16-3/h5-7H2,1-4H3/b9-8-.
What are the key properties of 1-O-ethyl 2-O,4-O-dimethyl (Z)-1-methylbut-1-ene-1,2,4-tricarboxylate?
1-O-ethyl 2-O,4-O-dimethyl (Z)-1-methylbut-1-ene-1,2,4-tricarboxylate has a molecular weight of 258.27 g/mol, XLogP of 0.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 2-O,4-O-dimethyl (Z)-1-methylbut-1-ene-1,2,4-tricarboxylate is sourced from PubChem (CID 89232988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).