dimethyl 2-buta-2,3-dienylpropanedioate

C9H12O4 — CID 11446741

IUPACdimethyl 2-buta-2,3-dienylpropanedioate
SMILESC=C=CCC(C(=O)OC)C(=O)OC
InChIInChI=1S/C9H12O4/c1-4-5-6-7(8(10)12-2)9(11)13-3/h5,7H,1,6H2,2-3H3
InChIKeyIHZSJTUVMXFRPG-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.68
Rot. Bonds4

About dimethyl 2-buta-2,3-dienylpropanedioate

dimethyl 2-buta-2,3-dienylpropanedioate (PubChem CID 11446741) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is dimethyl 2-buta-2,3-dienylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-buta-2,3-dienylpropanedioate
PubChem CID11446741
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Namedimethyl 2-buta-2,3-dienylpropanedioate
SMILESC=C=CCC(C(=O)OC)C(=O)OC
InChIInChI=1S/C9H12O4/c1-4-5-6-7(8(10)12-2)9(11)13-3/h5,7H,1,6H2,2-3H3
InChIKeyIHZSJTUVMXFRPG-UHFFFAOYSA-N
XLogP0.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-buta-2,3-dienylpropanedioate?
The IUPAC name of dimethyl 2-buta-2,3-dienylpropanedioate (CID 11446741) is dimethyl 2-buta-2,3-dienylpropanedioate.
What is the SMILES notation for dimethyl 2-buta-2,3-dienylpropanedioate?
The canonical SMILES for dimethyl 2-buta-2,3-dienylpropanedioate is C=C=CCC(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-buta-2,3-dienylpropanedioate?
The InChIKey is IHZSJTUVMXFRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-4-5-6-7(8(10)12-2)9(11)13-3/h5,7H,1,6H2,2-3H3.
What are the key properties of dimethyl 2-buta-2,3-dienylpropanedioate?
dimethyl 2-buta-2,3-dienylpropanedioate has a molecular weight of 184.19 g/mol, XLogP of 0.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-buta-2,3-dienylpropanedioate is sourced from PubChem (CID 11446741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).