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

C13H20O6 — CID 23649879

IUPACdimethyl 2-[(E)-4-hydroxybut-2-enyl]-2-(3-oxobutyl)propanedioate
SMILESCOC(=O)C(C/C=C/CO)(CCC(C)=O)C(=O)OC
InChIInChI=1S/C13H20O6/c1-10(15)6-8-13(11(16)18-2,12(17)19-3)7-4-5-9-14/h4-5,14H,6-9H2,1-3H3/b5-4+
InChIKeyIRKATWOXRBCJSW-SNAWJCMRSA-N
MW272.30 g/mol
LogP0.63
Rot. Bonds8

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

dimethyl 2-[(E)-4-hydroxybut-2-enyl]-2-(3-oxobutyl)propanedioate (PubChem CID 23649879) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is dimethyl 2-[(E)-4-hydroxybut-2-enyl]-2-(3-oxobutyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-4-hydroxybut-2-enyl]-2-(3-oxobutyl)propanedioate
PubChem CID23649879
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Namedimethyl 2-[(E)-4-hydroxybut-2-enyl]-2-(3-oxobutyl)propanedioate
SMILESCOC(=O)C(C/C=C/CO)(CCC(C)=O)C(=O)OC
InChIInChI=1S/C13H20O6/c1-10(15)6-8-13(11(16)18-2,12(17)19-3)7-4-5-9-14/h4-5,14H,6-9H2,1-3H3/b5-4+
InChIKeyIRKATWOXRBCJSW-SNAWJCMRSA-N
XLogP0.63
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.63
H-Bond Donors ≤ 51
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-[(E)-4-hydroxybut-2-enyl]-2-(3-oxobutyl)propanedioate?
The IUPAC name of dimethyl 2-[(E)-4-hydroxybut-2-enyl]-2-(3-oxobutyl)propanedioate (CID 23649879) is dimethyl 2-[(E)-4-hydroxybut-2-enyl]-2-(3-oxobutyl)propanedioate.
What is the SMILES notation for dimethyl 2-[(E)-4-hydroxybut-2-enyl]-2-(3-oxobutyl)propanedioate?
The canonical SMILES for dimethyl 2-[(E)-4-hydroxybut-2-enyl]-2-(3-oxobutyl)propanedioate is COC(=O)C(C/C=C/CO)(CCC(C)=O)C(=O)OC.
What is the InChIKey of dimethyl 2-[(E)-4-hydroxybut-2-enyl]-2-(3-oxobutyl)propanedioate?
The InChIKey is IRKATWOXRBCJSW-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H20O6/c1-10(15)6-8-13(11(16)18-2,12(17)19-3)7-4-5-9-14/h4-5,14H,6-9H2,1-3H3/b5-4+.
What are the key properties of dimethyl 2-[(E)-4-hydroxybut-2-enyl]-2-(3-oxobutyl)propanedioate?
dimethyl 2-[(E)-4-hydroxybut-2-enyl]-2-(3-oxobutyl)propanedioate has a molecular weight of 272.30 g/mol, XLogP of 0.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-4-hydroxybut-2-enyl]-2-(3-oxobutyl)propanedioate is sourced from PubChem (CID 23649879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).