diethyl (E)-2-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]but-2-enedioate

C13H18O6 — CID 101444610

IUPACdiethyl (E)-2-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]but-2-enedioate
SMILESCCOC(=O)/C=C(C(=O)OCC)\C(C(C)=O)=C(\C)O
InChIInChI=1S/C13H18O6/c1-5-18-11(16)7-10(13(17)19-6-2)12(8(3)14)9(4)15/h7,14H,5-6H2,1-4H3/b10-7+,12-8-
InChIKeyPSVWPGSPLDJXEM-NFZZJPOKSA-N
MW270.28 g/mol
LogP1.46
Rot. Bonds6

About diethyl (E)-2-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]but-2-enedioate

diethyl (E)-2-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]but-2-enedioate (PubChem CID 101444610) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is diethyl (E)-2-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]but-2-enedioate.

Molecular Properties

Compound Namediethyl (E)-2-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]but-2-enedioate
PubChem CID101444610
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Namediethyl (E)-2-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]but-2-enedioate
SMILESCCOC(=O)/C=C(C(=O)OCC)\C(C(C)=O)=C(\C)O
InChIInChI=1S/C13H18O6/c1-5-18-11(16)7-10(13(17)19-6-2)12(8(3)14)9(4)15/h7,14H,5-6H2,1-4H3/b10-7+,12-8-
InChIKeyPSVWPGSPLDJXEM-NFZZJPOKSA-N
XLogP1.46
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

T39Butenolide
CID 76322782
diethyl (E)-4-oxohept-2-enedioate
CID 44389472
Dimethyl 3-hydroxycyclohepta-2,7-diene-1,2-dicarboxylate
CID 54697436
4-Hexa-2,4-dienyl-3-(2-oxo-propyl)-5h-furan-2-one
CID 129831550
4-[(2S)-2-hydroxypropyl]-3-(5-oxohexa-1,3-dienyl)-2H-furan-5-one
CID 146682479
Piterrione A
CID 170989534
Piterrione C
CID 170989536
Ethyl 3-acetyl-2-methyl-6-oxopyran-4-carboxylate
CID 121223218
4-Hydroxy-3-(2-oxopropyl)pyran-2-one
CID 91216376
ethyl (Z)-2-(2-hydroxy-5-oxocyclopenten-1-yl)-5-methylhex-2-enoate
CID 153926960
diethyl (2E,3E)-2,3-di(pentylidene)butanedioate
CID 13182569
Diethyl 4-oxohept-2-enedioate
CID 71363531

Frequently Asked Questions

What is the IUPAC name of diethyl (E)-2-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]but-2-enedioate?
The IUPAC name of diethyl (E)-2-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]but-2-enedioate (CID 101444610) is diethyl (E)-2-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]but-2-enedioate.
What is the SMILES notation for diethyl (E)-2-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]but-2-enedioate?
The canonical SMILES for diethyl (E)-2-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]but-2-enedioate is CCOC(=O)/C=C(C(=O)OCC)\C(C(C)=O)=C(\C)O.
What is the InChIKey of diethyl (E)-2-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]but-2-enedioate?
The InChIKey is PSVWPGSPLDJXEM-NFZZJPOKSA-N. The full InChI is InChI=1S/C13H18O6/c1-5-18-11(16)7-10(13(17)19-6-2)12(8(3)14)9(4)15/h7,14H,5-6H2,1-4H3/b10-7+,12-8-.
What are the key properties of diethyl (E)-2-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]but-2-enedioate?
diethyl (E)-2-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]but-2-enedioate has a molecular weight of 270.28 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (E)-2-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]but-2-enedioate is sourced from PubChem (CID 101444610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).