dimethyl 2-[(E)-4-hydroxybut-2-enyl]propanedioate

C9H14O5 — CID 12907890

IUPACdimethyl 2-[(E)-4-hydroxybut-2-enyl]propanedioate
SMILESCOC(=O)C(C/C=C/CO)C(=O)OC
InChIInChI=1S/C9H14O5/c1-13-8(11)7(9(12)14-2)5-3-4-6-10/h3-4,7,10H,5-6H2,1-2H3/b4-3+
InChIKeyLDMWPOPIQXBICS-ONEGZZNKSA-N
MW202.21 g/mol
LogP-0.11
Rot. Bonds5

About dimethyl 2-[(E)-4-hydroxybut-2-enyl]propanedioate

dimethyl 2-[(E)-4-hydroxybut-2-enyl]propanedioate (PubChem CID 12907890) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is dimethyl 2-[(E)-4-hydroxybut-2-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-4-hydroxybut-2-enyl]propanedioate
PubChem CID12907890
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Namedimethyl 2-[(E)-4-hydroxybut-2-enyl]propanedioate
SMILESCOC(=O)C(C/C=C/CO)C(=O)OC
InChIInChI=1S/C9H14O5/c1-13-8(11)7(9(12)14-2)5-3-4-6-10/h3-4,7,10H,5-6H2,1-2H3/b4-3+
InChIKeyLDMWPOPIQXBICS-ONEGZZNKSA-N
XLogP-0.11
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-4-hydroxybut-2-enyl]propanedioate?
The IUPAC name of dimethyl 2-[(E)-4-hydroxybut-2-enyl]propanedioate (CID 12907890) is dimethyl 2-[(E)-4-hydroxybut-2-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(E)-4-hydroxybut-2-enyl]propanedioate?
The canonical SMILES for dimethyl 2-[(E)-4-hydroxybut-2-enyl]propanedioate is COC(=O)C(C/C=C/CO)C(=O)OC.
What is the InChIKey of dimethyl 2-[(E)-4-hydroxybut-2-enyl]propanedioate?
The InChIKey is LDMWPOPIQXBICS-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H14O5/c1-13-8(11)7(9(12)14-2)5-3-4-6-10/h3-4,7,10H,5-6H2,1-2H3/b4-3+.
What are the key properties of dimethyl 2-[(E)-4-hydroxybut-2-enyl]propanedioate?
dimethyl 2-[(E)-4-hydroxybut-2-enyl]propanedioate has a molecular weight of 202.21 g/mol, XLogP of -0.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-4-hydroxybut-2-enyl]propanedioate is sourced from PubChem (CID 12907890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).