1-O,1-O-dimethyl 2-O-[(E)-2-methylbut-2-enyl] ethene-1,1,2-tricarboxylate

C12H16O6 — CID 122391890

IUPAC1-O,1-O-dimethyl 2-O-[(E)-2-methylbut-2-enyl] ethene-1,1,2-tricarboxylate
SMILESC/C=C(\C)COC(=O)C=C(C(=O)OC)C(=O)OC
InChIInChI=1S/C12H16O6/c1-5-8(2)7-18-10(13)6-9(11(14)16-3)12(15)17-4/h5-6H,7H2,1-4H3/b8-5+
InChIKeySPBCSGOCJFGMLK-VMPITWQZSA-N
MW256.25 g/mol
LogP0.77
Rot. Bonds5

About 1-O,1-O-dimethyl 2-O-[(E)-2-methylbut-2-enyl] ethene-1,1,2-tricarboxylate

1-O,1-O-dimethyl 2-O-[(E)-2-methylbut-2-enyl] ethene-1,1,2-tricarboxylate (PubChem CID 122391890) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is 1-O,1-O-dimethyl 2-O-[(E)-2-methylbut-2-enyl] ethene-1,1,2-tricarboxylate.

Molecular Properties

Compound Name1-O,1-O-dimethyl 2-O-[(E)-2-methylbut-2-enyl] ethene-1,1,2-tricarboxylate
PubChem CID122391890
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Name1-O,1-O-dimethyl 2-O-[(E)-2-methylbut-2-enyl] ethene-1,1,2-tricarboxylate
SMILESC/C=C(\C)COC(=O)C=C(C(=O)OC)C(=O)OC
InChIInChI=1S/C12H16O6/c1-5-8(2)7-18-10(13)6-9(11(14)16-3)12(15)17-4/h5-6H,7H2,1-4H3/b8-5+
InChIKeySPBCSGOCJFGMLK-VMPITWQZSA-N
XLogP0.77
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 50.77
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

1-O,1-O-dimethyl 2-O-[(Z)-2-methylbut-2-enyl] ethene-1,1,2-tricarboxylate
CID 122391887
1-O,1-O-diethyl 2-O-methyl ethene-1,1,2-tricarboxylate
CID 12574374
4-O-(2-ethoxy-2-oxoethyl) 1-O-methyl (Z)-2-methylbut-2-enedioate
CID 139903712
4-O-ethyl 1-O-methyl (E)-2-methylbut-2-enedioate
CID 15441035
(2-methoxy-2-oxoethyl) (E)-3-aminobut-2-enoate
CID 23256018
dimethyl 2-methylbut-2-enedioate
CID 12045
1-O-methyl 4-O-propyl 2-methylbut-2-enedioate
CID 175490226
4-O-(2-butoxy-2-oxoethyl) 1-O-methyl (Z)-2-methylbut-2-enedioate
CID 139903574
azane;dimethyl (E)-2-methylbut-2-enedioate
CID 139366978
4-O-(2-methoxy-2-oxoethyl) 1-O-propan-2-yl (Z)-2-methylbut-2-enedioate
CID 139903707
methyl (2Z)-2-ethylidene-4,4-dimethyl-3-oxopentanoate
CID 90225162
ethanamine;methyl 2-methylbut-2-enoate
CID 175288046

Frequently Asked Questions

What is the IUPAC name of 1-O,1-O-dimethyl 2-O-[(E)-2-methylbut-2-enyl] ethene-1,1,2-tricarboxylate?
The IUPAC name of 1-O,1-O-dimethyl 2-O-[(E)-2-methylbut-2-enyl] ethene-1,1,2-tricarboxylate (CID 122391890) is 1-O,1-O-dimethyl 2-O-[(E)-2-methylbut-2-enyl] ethene-1,1,2-tricarboxylate.
What is the SMILES notation for 1-O,1-O-dimethyl 2-O-[(E)-2-methylbut-2-enyl] ethene-1,1,2-tricarboxylate?
The canonical SMILES for 1-O,1-O-dimethyl 2-O-[(E)-2-methylbut-2-enyl] ethene-1,1,2-tricarboxylate is C/C=C(\C)COC(=O)C=C(C(=O)OC)C(=O)OC.
What is the InChIKey of 1-O,1-O-dimethyl 2-O-[(E)-2-methylbut-2-enyl] ethene-1,1,2-tricarboxylate?
The InChIKey is SPBCSGOCJFGMLK-VMPITWQZSA-N. The full InChI is InChI=1S/C12H16O6/c1-5-8(2)7-18-10(13)6-9(11(14)16-3)12(15)17-4/h5-6H,7H2,1-4H3/b8-5+.
What are the key properties of 1-O,1-O-dimethyl 2-O-[(E)-2-methylbut-2-enyl] ethene-1,1,2-tricarboxylate?
1-O,1-O-dimethyl 2-O-[(E)-2-methylbut-2-enyl] ethene-1,1,2-tricarboxylate has a molecular weight of 256.25 g/mol, XLogP of 0.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,1-O-dimethyl 2-O-[(E)-2-methylbut-2-enyl] ethene-1,1,2-tricarboxylate is sourced from PubChem (CID 122391890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).