dimethyl penta-2,3-dienedioate

C7H8O4 — CID 637810

IUPACdimethyl penta-2,3-dienedioate
SMILESCOC(=O)C=C=CC(=O)OC
InChIInChI=1S/C7H8O4/c1-10-6(8)4-3-5-7(9)11-2/h4-5H,1-2H3
InChIKeyFJLLBKDQCMPUSU-UHFFFAOYSA-N
MW156.14 g/mol
LogP0.04
Rot. Bonds2

About dimethyl penta-2,3-dienedioate

dimethyl penta-2,3-dienedioate (PubChem CID 637810) has the molecular formula C7H8O4 and a molecular weight of 156.14 g/mol. Its IUPAC name is dimethyl penta-2,3-dienedioate.

Molecular Properties

Compound Namedimethyl penta-2,3-dienedioate
PubChem CID637810
Molecular FormulaC7H8O4
Molecular Weight156.14 g/mol
Exact Mass156.04
IUPAC Namedimethyl penta-2,3-dienedioate
SMILESCOC(=O)C=C=CC(=O)OC
InChIInChI=1S/C7H8O4/c1-10-6(8)4-3-5-7(9)11-2/h4-5H,1-2H3
InChIKeyFJLLBKDQCMPUSU-UHFFFAOYSA-N
XLogP0.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 50.04
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 penta-2,3-dienedioate?
The IUPAC name of dimethyl penta-2,3-dienedioate (CID 637810) is dimethyl penta-2,3-dienedioate.
What is the SMILES notation for dimethyl penta-2,3-dienedioate?
The canonical SMILES for dimethyl penta-2,3-dienedioate is COC(=O)C=C=CC(=O)OC.
What is the InChIKey of dimethyl penta-2,3-dienedioate?
The InChIKey is FJLLBKDQCMPUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O4/c1-10-6(8)4-3-5-7(9)11-2/h4-5H,1-2H3.
What are the key properties of dimethyl penta-2,3-dienedioate?
dimethyl penta-2,3-dienedioate has a molecular weight of 156.14 g/mol, XLogP of 0.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl penta-2,3-dienedioate is sourced from PubChem (CID 637810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).