dimethyl (Z)-2-ethyl-3-methylbut-2-enedioate

C9H14O4 — CID 5373405

IUPACdimethyl (Z)-2-ethyl-3-methylbut-2-enedioate
SMILESCC/C(C(=O)OC)=C(\C)C(=O)OC
InChIInChI=1S/C9H14O4/c1-5-7(9(11)13-4)6(2)8(10)12-3/h5H2,1-4H3/b7-6-
InChIKeyALSBSLYSTXSJQN-SREVYHEPSA-N
MW186.21 g/mol
LogP1.06
Rot. Bonds3

About dimethyl (Z)-2-ethyl-3-methylbut-2-enedioate

dimethyl (Z)-2-ethyl-3-methylbut-2-enedioate (PubChem CID 5373405) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is dimethyl (Z)-2-ethyl-3-methylbut-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-ethyl-3-methylbut-2-enedioate
PubChem CID5373405
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Namedimethyl (Z)-2-ethyl-3-methylbut-2-enedioate
SMILESCC/C(C(=O)OC)=C(\C)C(=O)OC
InChIInChI=1S/C9H14O4/c1-5-7(9(11)13-4)6(2)8(10)12-3/h5H2,1-4H3/b7-6-
InChIKeyALSBSLYSTXSJQN-SREVYHEPSA-N
XLogP1.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.06
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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Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-ethyl-3-methylbut-2-enedioate?
The IUPAC name of dimethyl (Z)-2-ethyl-3-methylbut-2-enedioate (CID 5373405) is dimethyl (Z)-2-ethyl-3-methylbut-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-ethyl-3-methylbut-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-ethyl-3-methylbut-2-enedioate is CC/C(C(=O)OC)=C(\C)C(=O)OC.
What is the InChIKey of dimethyl (Z)-2-ethyl-3-methylbut-2-enedioate?
The InChIKey is ALSBSLYSTXSJQN-SREVYHEPSA-N. The full InChI is InChI=1S/C9H14O4/c1-5-7(9(11)13-4)6(2)8(10)12-3/h5H2,1-4H3/b7-6-.
What are the key properties of dimethyl (Z)-2-ethyl-3-methylbut-2-enedioate?
dimethyl (Z)-2-ethyl-3-methylbut-2-enedioate has a molecular weight of 186.21 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-ethyl-3-methylbut-2-enedioate is sourced from PubChem (CID 5373405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).