diethyl 2-hydroxy-2-(1-oxopent-4-en-2-yl)propanedioate

C12H18O6 — CID 11334400

IUPACdiethyl 2-hydroxy-2-(1-oxopent-4-en-2-yl)propanedioate
SMILESC=CCC(C=O)C(O)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H18O6/c1-4-7-9(8-13)12(16,10(14)17-5-2)11(15)18-6-3/h4,8-9,16H,1,5-7H2,2-3H3
InChIKeyFFFQDIKMLHOGIH-UHFFFAOYSA-N
MW258.27 g/mol
LogP0.23
Rot. Bonds8

About diethyl 2-hydroxy-2-(1-oxopent-4-en-2-yl)propanedioate

diethyl 2-hydroxy-2-(1-oxopent-4-en-2-yl)propanedioate (PubChem CID 11334400) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is diethyl 2-hydroxy-2-(1-oxopent-4-en-2-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-hydroxy-2-(1-oxopent-4-en-2-yl)propanedioate
PubChem CID11334400
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Namediethyl 2-hydroxy-2-(1-oxopent-4-en-2-yl)propanedioate
SMILESC=CCC(C=O)C(O)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H18O6/c1-4-7-9(8-13)12(16,10(14)17-5-2)11(15)18-6-3/h4,8-9,16H,1,5-7H2,2-3H3
InChIKeyFFFQDIKMLHOGIH-UHFFFAOYSA-N
XLogP0.23
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 ≤ 50.23
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

diethyl (2S,3R)-2-hydroxy-3-prop-2-enylbutanedioate
CID 12567690
(2S)-3-Allyl-2-hydroxysuccinic acid diethyl ester
CID 132969546
Diethyl 2-hydroxy-2-(3-methyl-1-oxobutan-2-yl)propanedioate
CID 72761045
Diethyl 2-hydroxy-2-(1-oxobutan-2-yl)propanedioate
CID 121221139
2-methoxyethyl (2S,3R)-2-acetyl-2-hydroxy-3-methylpent-4-enoate
CID 71606331
Dipropan-2-yl 2-hydroxy-3-prop-2-enylbutanedioate
CID 22950085
2,3-Di(propan-2-yloxy)-2-(1,1,2-tritritioprop-2-enyl)butanedioic acid
CID 53669238
diisopropyl (2R,3S)-2-allyl-3-hydroxybutanedioate
CID 59875729
(2R)-2-(1-ethoxy-2-methoxy-2-oxoethyl)pent-4-enoic acid
CID 59875775
3-Ethoxycarbonyl-3-hydroxyhex-5-enoic acid
CID 87375244
3-Butoxycarbonyl-3-hydroxyhex-5-enoic acid
CID 87558977
1-O-propan-2-yl 4-O-propyl 2-hydroxy-3-prop-2-enylbutanedioate
CID 88093794

Frequently Asked Questions

What is the IUPAC name of diethyl 2-hydroxy-2-(1-oxopent-4-en-2-yl)propanedioate?
The IUPAC name of diethyl 2-hydroxy-2-(1-oxopent-4-en-2-yl)propanedioate (CID 11334400) is diethyl 2-hydroxy-2-(1-oxopent-4-en-2-yl)propanedioate.
What is the SMILES notation for diethyl 2-hydroxy-2-(1-oxopent-4-en-2-yl)propanedioate?
The canonical SMILES for diethyl 2-hydroxy-2-(1-oxopent-4-en-2-yl)propanedioate is C=CCC(C=O)C(O)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-hydroxy-2-(1-oxopent-4-en-2-yl)propanedioate?
The InChIKey is FFFQDIKMLHOGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O6/c1-4-7-9(8-13)12(16,10(14)17-5-2)11(15)18-6-3/h4,8-9,16H,1,5-7H2,2-3H3.
What are the key properties of diethyl 2-hydroxy-2-(1-oxopent-4-en-2-yl)propanedioate?
diethyl 2-hydroxy-2-(1-oxopent-4-en-2-yl)propanedioate has a molecular weight of 258.27 g/mol, XLogP of 0.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-hydroxy-2-(1-oxopent-4-en-2-yl)propanedioate is sourced from PubChem (CID 11334400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).