dimethyl 2-methylbut-2-enedioate

C7H10O4 — CID 12045

IUPACdimethyl 2-methylbut-2-enedioate
SMILESCOC(=O)C=C(C)C(=O)OC
InChIInChI=1S/C7H10O4/c1-5(7(9)11-3)4-6(8)10-2/h4H,1-3H3
InChIKeyWQEXBUQDXKPVHR-UHFFFAOYSA-N
MW158.15 g/mol
LogP0.28
Rot. Bonds2

About dimethyl 2-methylbut-2-enedioate

dimethyl 2-methylbut-2-enedioate (PubChem CID 12045) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is dimethyl 2-methylbut-2-enedioate.

Molecular Properties

Compound Namedimethyl 2-methylbut-2-enedioate
PubChem CID12045
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Namedimethyl 2-methylbut-2-enedioate
SMILESCOC(=O)C=C(C)C(=O)OC
InChIInChI=1S/C7H10O4/c1-5(7(9)11-3)4-6(8)10-2/h4H,1-3H3
InChIKeyWQEXBUQDXKPVHR-UHFFFAOYSA-N
XLogP0.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

azane;dimethyl (E)-2-methylbut-2-enedioate
CID 139366978
4-O-ethyl 1-O-methyl (E)-2-methylbut-2-enedioate
CID 15441035
methyl (Z)-4-amino-2-methyl-4-oxobut-2-enoate
CID 88519783
acetic acid;methyl 2-methyl-4-oxopent-2-enoate
CID 174282398
methyl (2E)-3,4-dimethylpenta-2,4-dienoate
CID 12685430
1-O-methyl 4-O-propyl 2-methylbut-2-enedioate
CID 175490226
1-O-(dimethylcarbamoyl) 4-O-methyl (E)-2-methylbut-2-enedioate
CID 160975719
4-O-butyl 1-O-methyl 2-methylbut-2-enedioate
CID 175490219
4-O-(2-ethoxy-2-oxoethyl) 1-O-methyl (Z)-2-methylbut-2-enedioate
CID 139903712
methyl 3-hydroxybut-2-enoate
CID 54691070
dimethyl (Z)-2-silyloxysulfonylbut-2-enedioate
CID 174712598
dimethyl 2-chlorobut-2-enedioate
CID 29567

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-methylbut-2-enedioate?
The IUPAC name of dimethyl 2-methylbut-2-enedioate (CID 12045) is dimethyl 2-methylbut-2-enedioate.
What is the SMILES notation for dimethyl 2-methylbut-2-enedioate?
The canonical SMILES for dimethyl 2-methylbut-2-enedioate is COC(=O)C=C(C)C(=O)OC.
What is the InChIKey of dimethyl 2-methylbut-2-enedioate?
The InChIKey is WQEXBUQDXKPVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4/c1-5(7(9)11-3)4-6(8)10-2/h4H,1-3H3.
What are the key properties of dimethyl 2-methylbut-2-enedioate?
dimethyl 2-methylbut-2-enedioate has a molecular weight of 158.15 g/mol, XLogP of 0.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-methylbut-2-enedioate is sourced from PubChem (CID 12045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).