dimethyl 2-butan-2-ylidenepropanedioate

C9H14O4 — CID 792856

IUPACdimethyl 2-butan-2-ylidenepropanedioate
SMILESCCC(C)=C(C(=O)OC)C(=O)OC
InChIInChI=1S/C9H14O4/c1-5-6(2)7(8(10)12-3)9(11)13-4/h5H2,1-4H3
InChIKeyFECVTCNHKAFBFE-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.06
Rot. Bonds3

About dimethyl 2-butan-2-ylidenepropanedioate

dimethyl 2-butan-2-ylidenepropanedioate (PubChem CID 792856) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is dimethyl 2-butan-2-ylidenepropanedioate.

Molecular Properties

Compound Namedimethyl 2-butan-2-ylidenepropanedioate
PubChem CID792856
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Namedimethyl 2-butan-2-ylidenepropanedioate
SMILESCCC(C)=C(C(=O)OC)C(=O)OC
InChIInChI=1S/C9H14O4/c1-5-6(2)7(8(10)12-3)9(11)13-4/h5H2,1-4H3
InChIKeyFECVTCNHKAFBFE-UHFFFAOYSA-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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze dimethyl 2-butan-2-ylidenepropanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-butan-2-ylidenepropanedioate?
The IUPAC name of dimethyl 2-butan-2-ylidenepropanedioate (CID 792856) is dimethyl 2-butan-2-ylidenepropanedioate.
What is the SMILES notation for dimethyl 2-butan-2-ylidenepropanedioate?
The canonical SMILES for dimethyl 2-butan-2-ylidenepropanedioate is CCC(C)=C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-butan-2-ylidenepropanedioate?
The InChIKey is FECVTCNHKAFBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-5-6(2)7(8(10)12-3)9(11)13-4/h5H2,1-4H3.
What are the key properties of dimethyl 2-butan-2-ylidenepropanedioate?
dimethyl 2-butan-2-ylidenepropanedioate 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 2-butan-2-ylidenepropanedioate is sourced from PubChem (CID 792856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).