dimethyl 2-but-3-enyl-2-[(E)-4-hydroxybut-2-enyl]propanedioate

C13H20O5 — CID 10901241

IUPACdimethyl 2-but-3-enyl-2-[(E)-4-hydroxybut-2-enyl]propanedioate
SMILESC=CCCC(C/C=C/CO)(C(=O)OC)C(=O)OC
InChIInChI=1S/C13H20O5/c1-4-5-8-13(11(15)17-2,12(16)18-3)9-6-7-10-14/h4,6-7,14H,1,5,8-10H2,2-3H3/b7-6+
InChIKeyCHCAEPMXYWPMHN-VOTSOKGWSA-N
MW256.30 g/mol
LogP1.22
Rot. Bonds8

About dimethyl 2-but-3-enyl-2-[(E)-4-hydroxybut-2-enyl]propanedioate

dimethyl 2-but-3-enyl-2-[(E)-4-hydroxybut-2-enyl]propanedioate (PubChem CID 10901241) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is dimethyl 2-but-3-enyl-2-[(E)-4-hydroxybut-2-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-but-3-enyl-2-[(E)-4-hydroxybut-2-enyl]propanedioate
PubChem CID10901241
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Namedimethyl 2-but-3-enyl-2-[(E)-4-hydroxybut-2-enyl]propanedioate
SMILESC=CCCC(C/C=C/CO)(C(=O)OC)C(=O)OC
InChIInChI=1S/C13H20O5/c1-4-5-8-13(11(15)17-2,12(16)18-3)9-6-7-10-14/h4,6-7,14H,1,5,8-10H2,2-3H3/b7-6+
InChIKeyCHCAEPMXYWPMHN-VOTSOKGWSA-N
XLogP1.22
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.22
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-but-3-enyl-2-[(E)-4-hydroxybut-2-enyl]propanedioate?
The IUPAC name of dimethyl 2-but-3-enyl-2-[(E)-4-hydroxybut-2-enyl]propanedioate (CID 10901241) is dimethyl 2-but-3-enyl-2-[(E)-4-hydroxybut-2-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-but-3-enyl-2-[(E)-4-hydroxybut-2-enyl]propanedioate?
The canonical SMILES for dimethyl 2-but-3-enyl-2-[(E)-4-hydroxybut-2-enyl]propanedioate is C=CCCC(C/C=C/CO)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-but-3-enyl-2-[(E)-4-hydroxybut-2-enyl]propanedioate?
The InChIKey is CHCAEPMXYWPMHN-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H20O5/c1-4-5-8-13(11(15)17-2,12(16)18-3)9-6-7-10-14/h4,6-7,14H,1,5,8-10H2,2-3H3/b7-6+.
What are the key properties of dimethyl 2-but-3-enyl-2-[(E)-4-hydroxybut-2-enyl]propanedioate?
dimethyl 2-but-3-enyl-2-[(E)-4-hydroxybut-2-enyl]propanedioate has a molecular weight of 256.30 g/mol, XLogP of 1.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-but-3-enyl-2-[(E)-4-hydroxybut-2-enyl]propanedioate is sourced from PubChem (CID 10901241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).