dimethyl 2,3-diethylbut-2-enedioate

C10H16O4 — CID 85112801

IUPACdimethyl 2,3-diethylbut-2-enedioate
SMILESCCC(C(=O)OC)=C(CC)C(=O)OC
InChIInChI=1S/C10H16O4/c1-5-7(9(11)13-3)8(6-2)10(12)14-4/h5-6H2,1-4H3
InChIKeyJUKFLJWKMLATNQ-UHFFFAOYSA-N
MW200.23 g/mol
LogP1.45
Rot. Bonds4

About dimethyl 2,3-diethylbut-2-enedioate

dimethyl 2,3-diethylbut-2-enedioate (PubChem CID 85112801) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is dimethyl 2,3-diethylbut-2-enedioate.

Molecular Properties

Compound Namedimethyl 2,3-diethylbut-2-enedioate
PubChem CID85112801
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Namedimethyl 2,3-diethylbut-2-enedioate
SMILESCCC(C(=O)OC)=C(CC)C(=O)OC
InChIInChI=1S/C10H16O4/c1-5-7(9(11)13-3)8(6-2)10(12)14-4/h5-6H2,1-4H3
InChIKeyJUKFLJWKMLATNQ-UHFFFAOYSA-N
XLogP1.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.45
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 2,3-diethylbut-2-enedioate?
The IUPAC name of dimethyl 2,3-diethylbut-2-enedioate (CID 85112801) is dimethyl 2,3-diethylbut-2-enedioate.
What is the SMILES notation for dimethyl 2,3-diethylbut-2-enedioate?
The canonical SMILES for dimethyl 2,3-diethylbut-2-enedioate is CCC(C(=O)OC)=C(CC)C(=O)OC.
What is the InChIKey of dimethyl 2,3-diethylbut-2-enedioate?
The InChIKey is JUKFLJWKMLATNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-5-7(9(11)13-3)8(6-2)10(12)14-4/h5-6H2,1-4H3.
What are the key properties of dimethyl 2,3-diethylbut-2-enedioate?
dimethyl 2,3-diethylbut-2-enedioate has a molecular weight of 200.23 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,3-diethylbut-2-enedioate is sourced from PubChem (CID 85112801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).