methyl 4,5-dioxohexanoate;methyl (E)-6-hydroxy-2,5-dioxohex-3-enoate

C14H18O9 — CID 158160708

IUPACmethyl 4,5-dioxohexanoate;methyl (E)-6-hydroxy-2,5-dioxohex-3-enoate
SMILESCOC(=O)C(=O)/C=C/C(=O)CO.COC(=O)CCC(=O)C(C)=O
InChIInChI=1S/C7H8O5.C7H10O4/c1-12-7(11)6(10)3-2-5(9)4-8;1-5(8)6(9)3-4-7(10)11-2/h2-3,8H,4H2,1H3;3-4H2,1-2H3/b3-2+;
InChIKeyFWFSZBNDMXEZCO-SQQVDAMQSA-N
MW330.29 g/mol
LogP-1.06
Rot. Bonds8

About methyl 4,5-dioxohexanoate;methyl (E)-6-hydroxy-2,5-dioxohex-3-enoate

methyl 4,5-dioxohexanoate;methyl (E)-6-hydroxy-2,5-dioxohex-3-enoate (PubChem CID 158160708) has the molecular formula C14H18O9 and a molecular weight of 330.29 g/mol. Its IUPAC name is methyl 4,5-dioxohexanoate;methyl (E)-6-hydroxy-2,5-dioxohex-3-enoate.

Molecular Properties

Compound Namemethyl 4,5-dioxohexanoate;methyl (E)-6-hydroxy-2,5-dioxohex-3-enoate
PubChem CID158160708
Molecular FormulaC14H18O9
Molecular Weight330.29 g/mol
Exact Mass330.10
IUPAC Namemethyl 4,5-dioxohexanoate;methyl (E)-6-hydroxy-2,5-dioxohex-3-enoate
SMILESCOC(=O)C(=O)/C=C/C(=O)CO.COC(=O)CCC(=O)C(C)=O
InChIInChI=1S/C7H8O5.C7H10O4/c1-12-7(11)6(10)3-2-5(9)4-8;1-5(8)6(9)3-4-7(10)11-2/h2-3,8H,4H2,1H3;3-4H2,1-2H3/b3-2+;
InChIKeyFWFSZBNDMXEZCO-SQQVDAMQSA-N
XLogP-1.06
TPSA141.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 5-1.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-oxopentanedioate
CID 25775
dimethyl 2-oxo(1,2,3,4,5-13C5)pentanedioate
CID 134715323
dimethyl (Z)-2,5-dioxohex-3-enedioate
CID 139974198
methyl 2-oxopropanoate;hydrate
CID 172759960
methyl (E)-6-hydroxy-4-methylhex-4-enoate
CID 5362872
dimethyl (E)-oct-4-enedioate
CID 15585051
4-methoxy-4-oxobutanoate
CID 6930703
methyl 4-oxopentanoate;propan-2-one
CID 102601184
methane;methyl 4-oxopentanoate
CID 157451764
methyl 2,4,5-trioxohexanoate
CID 59168434
dimethyl (2E)-2-(bromomethylidene)pentanedioate
CID 11776917
methyl 4-diazo-5-oxohexanoate
CID 101114654

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dioxohexanoate;methyl (E)-6-hydroxy-2,5-dioxohex-3-enoate?
The IUPAC name of methyl 4,5-dioxohexanoate;methyl (E)-6-hydroxy-2,5-dioxohex-3-enoate (CID 158160708) is methyl 4,5-dioxohexanoate;methyl (E)-6-hydroxy-2,5-dioxohex-3-enoate.
What is the SMILES notation for methyl 4,5-dioxohexanoate;methyl (E)-6-hydroxy-2,5-dioxohex-3-enoate?
The canonical SMILES for methyl 4,5-dioxohexanoate;methyl (E)-6-hydroxy-2,5-dioxohex-3-enoate is COC(=O)C(=O)/C=C/C(=O)CO.COC(=O)CCC(=O)C(C)=O.
What is the InChIKey of methyl 4,5-dioxohexanoate;methyl (E)-6-hydroxy-2,5-dioxohex-3-enoate?
The InChIKey is FWFSZBNDMXEZCO-SQQVDAMQSA-N. The full InChI is InChI=1S/C7H8O5.C7H10O4/c1-12-7(11)6(10)3-2-5(9)4-8;1-5(8)6(9)3-4-7(10)11-2/h2-3,8H,4H2,1H3;3-4H2,1-2H3/b3-2+;.
What are the key properties of methyl 4,5-dioxohexanoate;methyl (E)-6-hydroxy-2,5-dioxohex-3-enoate?
methyl 4,5-dioxohexanoate;methyl (E)-6-hydroxy-2,5-dioxohex-3-enoate has a molecular weight of 330.29 g/mol, XLogP of -1.06, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dioxohexanoate;methyl (E)-6-hydroxy-2,5-dioxohex-3-enoate is sourced from PubChem (CID 158160708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).