dimethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(3-oxopropyl)propanedioate

C12H18O6 — CID 135074640

IUPACdimethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(3-oxopropyl)propanedioate
SMILESCOC(=O)C(C/C=C\CO)(CCC=O)C(=O)OC
InChIInChI=1S/C12H18O6/c1-17-10(15)12(7-5-9-14,11(16)18-2)6-3-4-8-13/h3-4,9,13H,5-8H2,1-2H3/b4-3-
InChIKeyZFGJMQYFLNUUIE-ARJAWSKDSA-N
MW258.27 g/mol
LogP0.24
Rot. Bonds8

About dimethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(3-oxopropyl)propanedioate

dimethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(3-oxopropyl)propanedioate (PubChem CID 135074640) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is dimethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(3-oxopropyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(3-oxopropyl)propanedioate
PubChem CID135074640
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Namedimethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(3-oxopropyl)propanedioate
SMILESCOC(=O)C(C/C=C\CO)(CCC=O)C(=O)OC
InChIInChI=1S/C12H18O6/c1-17-10(15)12(7-5-9-14,11(16)18-2)6-3-4-8-13/h3-4,9,13H,5-8H2,1-2H3/b4-3-
InChIKeyZFGJMQYFLNUUIE-ARJAWSKDSA-N
XLogP0.24
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-(3-oxopropyl)-2-[(2E)-penta-2,4-dienyl]propanedioate
CID 101154161
dimethyl 2-[(E)-4-hydroxybut-2-enyl]-2-prop-2-enylpropanedioate
CID 101790788
dimethyl 2,2-bis[(Z)-4-hydroxybut-2-enyl]propanedioate
CID 135073414
diethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(3-oxopropyl)propanedioate
CID 135074641
ditert-butyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(3-oxopropyl)propanedioate
CID 135074765
2,2-diethyl-4-methylpentan-1-ol;methyl 2-ethyl-2-(hydroxymethyl)-4-methylpentanoate;(Z)-5-methylhex-2-en-1-ol
CID 158100784
dimethyl 2-[(E)-6-hydroxy-2-methylidenehex-4-enyl]propanedioate
CID 10847733
dimethyl 2-but-3-enyl-2-[(E)-4-hydroxybut-2-enyl]propanedioate
CID 10901241
dimethyl 2-[(E)-4-hydroxybut-2-enyl]-2-(3-oxobutyl)propanedioate
CID 23649879
Dimethyl 2-(2-cyclopenta-2,4-dien-1-ylideneethyl)-2-(3-oxopropyl)propanedioate
CID 56954272
dimethyl 2-[(E)-4-(18O)oxidanylbut-2-enyl]-2-prop-2-enylpropanedioate
CID 101790787
dimethyl 2-[(E)-4-ethoxycarbonyloxybut-2-enyl]-2-(3-oxopropyl)propanedioate
CID 101793358

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(3-oxopropyl)propanedioate?
The IUPAC name of dimethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(3-oxopropyl)propanedioate (CID 135074640) is dimethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(3-oxopropyl)propanedioate.
What is the SMILES notation for dimethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(3-oxopropyl)propanedioate?
The canonical SMILES for dimethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(3-oxopropyl)propanedioate is COC(=O)C(C/C=C\CO)(CCC=O)C(=O)OC.
What is the InChIKey of dimethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(3-oxopropyl)propanedioate?
The InChIKey is ZFGJMQYFLNUUIE-ARJAWSKDSA-N. The full InChI is InChI=1S/C12H18O6/c1-17-10(15)12(7-5-9-14,11(16)18-2)6-3-4-8-13/h3-4,9,13H,5-8H2,1-2H3/b4-3-.
What are the key properties of dimethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(3-oxopropyl)propanedioate?
dimethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(3-oxopropyl)propanedioate has a molecular weight of 258.27 g/mol, XLogP of 0.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(3-oxopropyl)propanedioate is sourced from PubChem (CID 135074640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).