dimethyl 2,2-bis[(Z)-4-hydroxybut-2-enyl]propanedioate

C13H20O6 — CID 135073414

IUPACdimethyl 2,2-bis[(Z)-4-hydroxybut-2-enyl]propanedioate
SMILESCOC(=O)C(C/C=C\CO)(C/C=C\CO)C(=O)OC
InChIInChI=1S/C13H20O6/c1-18-11(16)13(12(17)19-2,7-3-5-9-14)8-4-6-10-15/h3-6,14-15H,7-10H2,1-2H3/b5-3-,6-4-
InChIKeyQXNUCRUYRXXIGT-GLIMQPGKSA-N
MW272.30 g/mol
LogP0.20
Rot. Bonds8

About dimethyl 2,2-bis[(Z)-4-hydroxybut-2-enyl]propanedioate

dimethyl 2,2-bis[(Z)-4-hydroxybut-2-enyl]propanedioate (PubChem CID 135073414) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is dimethyl 2,2-bis[(Z)-4-hydroxybut-2-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2,2-bis[(Z)-4-hydroxybut-2-enyl]propanedioate
PubChem CID135073414
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Namedimethyl 2,2-bis[(Z)-4-hydroxybut-2-enyl]propanedioate
SMILESCOC(=O)C(C/C=C\CO)(C/C=C\CO)C(=O)OC
InChIInChI=1S/C13H20O6/c1-18-11(16)13(12(17)19-2,7-3-5-9-14)8-4-6-10-15/h3-6,14-15H,7-10H2,1-2H3/b5-3-,6-4-
InChIKeyQXNUCRUYRXXIGT-GLIMQPGKSA-N
XLogP0.20
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2,2-bis[(Z)-4-hydroxybut-2-enyl]propanedioate?
The IUPAC name of dimethyl 2,2-bis[(Z)-4-hydroxybut-2-enyl]propanedioate (CID 135073414) is dimethyl 2,2-bis[(Z)-4-hydroxybut-2-enyl]propanedioate.
What is the SMILES notation for dimethyl 2,2-bis[(Z)-4-hydroxybut-2-enyl]propanedioate?
The canonical SMILES for dimethyl 2,2-bis[(Z)-4-hydroxybut-2-enyl]propanedioate is COC(=O)C(C/C=C\CO)(C/C=C\CO)C(=O)OC.
What is the InChIKey of dimethyl 2,2-bis[(Z)-4-hydroxybut-2-enyl]propanedioate?
The InChIKey is QXNUCRUYRXXIGT-GLIMQPGKSA-N. The full InChI is InChI=1S/C13H20O6/c1-18-11(16)13(12(17)19-2,7-3-5-9-14)8-4-6-10-15/h3-6,14-15H,7-10H2,1-2H3/b5-3-,6-4-.
What are the key properties of dimethyl 2,2-bis[(Z)-4-hydroxybut-2-enyl]propanedioate?
dimethyl 2,2-bis[(Z)-4-hydroxybut-2-enyl]propanedioate has a molecular weight of 272.30 g/mol, XLogP of 0.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,2-bis[(Z)-4-hydroxybut-2-enyl]propanedioate is sourced from PubChem (CID 135073414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).