ethyl (E)-3-hydroxy-2-(2-hydroxy-1,3-dioxoinden-2-yl)but-2-enoate;hydrate

C15H16O7 — CID 54686334

IUPACethyl (E)-3-hydroxy-2-(2-hydroxy-1,3-dioxoinden-2-yl)but-2-enoate;hydrate
SMILESCCOC(=O)/C(=C(\C)O)C1(O)C(=O)c2ccccc2C1=O.O
InChIInChI=1S/C15H14O6.H2O/c1-3-21-14(19)11(8(2)16)15(20)12(17)9-6-4-5-7-10(9)13(15)18;/h4-7,16,20H,3H2,1-2H3;1H2/b11-8-;
InChIKeySTDZZRMXKWKWMM-MKFZHGHUSA-N
MW308.29 g/mol
LogP0.37
Rot. Bonds3

About ethyl (E)-3-hydroxy-2-(2-hydroxy-1,3-dioxoinden-2-yl)but-2-enoate;hydrate

ethyl (E)-3-hydroxy-2-(2-hydroxy-1,3-dioxoinden-2-yl)but-2-enoate;hydrate (PubChem CID 54686334) has the molecular formula C15H16O7 and a molecular weight of 308.29 g/mol. Its IUPAC name is ethyl (E)-3-hydroxy-2-(2-hydroxy-1,3-dioxoinden-2-yl)but-2-enoate;hydrate.

Molecular Properties

Compound Nameethyl (E)-3-hydroxy-2-(2-hydroxy-1,3-dioxoinden-2-yl)but-2-enoate;hydrate
PubChem CID54686334
Molecular FormulaC15H16O7
Molecular Weight308.29 g/mol
Exact Mass308.09
IUPAC Nameethyl (E)-3-hydroxy-2-(2-hydroxy-1,3-dioxoinden-2-yl)but-2-enoate;hydrate
SMILESCCOC(=O)/C(=C(\C)O)C1(O)C(=O)c2ccccc2C1=O.O
InChIInChI=1S/C15H14O6.H2O/c1-3-21-14(19)11(8(2)16)15(20)12(17)9-6-4-5-7-10(9)13(15)18;/h4-7,16,20H,3H2,1-2H3;1H2/b11-8-;
InChIKeySTDZZRMXKWKWMM-MKFZHGHUSA-N
XLogP0.37
TPSA132.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-2-cyano-2-(2-hydroxy-1,3-dioxoinden-2-yl)acetate
CID 1380820
ethyl 3-hydroxy-2-phenylbut-2-enoate
CID 138115443
ethyl 2-(2-hydroxy-1,3-dioxoinden-2-yl)-3-oxo-3-phenylpropanoate
CID 4963222
ethyl 9-hydroxyfluorene-9-carboxylate
CID 139070715
ethyl 3-oxo-2-phenyliminobutanoate
CID 12761518
3-O-benzyl 1-O-ethyl 2-methylidenepropanedioate
CID 118947180
ethyl 2-oxo-2-phenylacetate
CID 15349
ethyl 3-hydroxy-2-methyl-3-phenylprop-2-enoate
CID 174429046
chlorobenzene;ethyl 2-methylprop-2-enoate;hydrate
CID 158184145
ethyl (Z)-3-hydroxy-2-(N-phenylanilino)but-2-enoate
CID 54687376
diethyl oxalate;N-phenylaniline
CID 174415380
ethyl 2,5-dioxo-3-phenylhexanoate
CID 154710518

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-hydroxy-2-(2-hydroxy-1,3-dioxoinden-2-yl)but-2-enoate;hydrate?
The IUPAC name of ethyl (E)-3-hydroxy-2-(2-hydroxy-1,3-dioxoinden-2-yl)but-2-enoate;hydrate (CID 54686334) is ethyl (E)-3-hydroxy-2-(2-hydroxy-1,3-dioxoinden-2-yl)but-2-enoate;hydrate.
What is the SMILES notation for ethyl (E)-3-hydroxy-2-(2-hydroxy-1,3-dioxoinden-2-yl)but-2-enoate;hydrate?
The canonical SMILES for ethyl (E)-3-hydroxy-2-(2-hydroxy-1,3-dioxoinden-2-yl)but-2-enoate;hydrate is CCOC(=O)/C(=C(\C)O)C1(O)C(=O)c2ccccc2C1=O.O.
What is the InChIKey of ethyl (E)-3-hydroxy-2-(2-hydroxy-1,3-dioxoinden-2-yl)but-2-enoate;hydrate?
The InChIKey is STDZZRMXKWKWMM-MKFZHGHUSA-N. The full InChI is InChI=1S/C15H14O6.H2O/c1-3-21-14(19)11(8(2)16)15(20)12(17)9-6-4-5-7-10(9)13(15)18;/h4-7,16,20H,3H2,1-2H3;1H2/b11-8-;.
What are the key properties of ethyl (E)-3-hydroxy-2-(2-hydroxy-1,3-dioxoinden-2-yl)but-2-enoate;hydrate?
ethyl (E)-3-hydroxy-2-(2-hydroxy-1,3-dioxoinden-2-yl)but-2-enoate;hydrate has a molecular weight of 308.29 g/mol, XLogP of 0.37, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-hydroxy-2-(2-hydroxy-1,3-dioxoinden-2-yl)but-2-enoate;hydrate is sourced from PubChem (CID 54686334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).