(Z)-2,3-bis(4-ethoxy-4-oxobutan-2-yl)but-2-enedioic acid

C16H24O8 — CID 175499778

IUPAC(Z)-2,3-bis(4-ethoxy-4-oxobutan-2-yl)but-2-enedioic acid
SMILESCCOC(=O)CC(C)/C(C(=O)O)=C(/C(=O)O)C(C)CC(=O)OCC
InChIInChI=1S/C16H24O8/c1-5-23-11(17)7-9(3)13(15(19)20)14(16(21)22)10(4)8-12(18)24-6-2/h9-10H,5-8H2,1-4H3,(H,19,20)(H,21,22)/b14-13-
InChIKeyCICXIFPSUJGGGR-YPKPFQOOSA-N
MW344.36 g/mol
LogP1.63
Rot. Bonds10

About (Z)-2,3-bis(4-ethoxy-4-oxobutan-2-yl)but-2-enedioic acid

(Z)-2,3-bis(4-ethoxy-4-oxobutan-2-yl)but-2-enedioic acid (PubChem CID 175499778) has the molecular formula C16H24O8 and a molecular weight of 344.36 g/mol. Its IUPAC name is (Z)-2,3-bis(4-ethoxy-4-oxobutan-2-yl)but-2-enedioic acid.

Molecular Properties

Compound Name(Z)-2,3-bis(4-ethoxy-4-oxobutan-2-yl)but-2-enedioic acid
PubChem CID175499778
Molecular FormulaC16H24O8
Molecular Weight344.36 g/mol
Exact Mass344.15
IUPAC Name(Z)-2,3-bis(4-ethoxy-4-oxobutan-2-yl)but-2-enedioic acid
SMILESCCOC(=O)CC(C)/C(C(=O)O)=C(/C(=O)O)C(C)CC(=O)OCC
InChIInChI=1S/C16H24O8/c1-5-23-11(17)7-9(3)13(15(19)20)14(16(21)22)10(4)8-12(18)24-6-2/h9-10H,5-8H2,1-4H3,(H,19,20)(H,21,22)/b14-13-
InChIKeyCICXIFPSUJGGGR-YPKPFQOOSA-N
XLogP1.63
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (3R)-3-methyl-4-oxopentanoate
CID 14870757
ethyl 3,4-dimethylpent-4-enoate
CID 14786682
ethyl 4-amino-4-hydroxyimino-3-methylbutanoate
CID 173470343
diethyl 2-hydroxybutanedioate;oxalic acid
CID 162333758
2-(2-ethoxy-2-oxoethyl)-3-methylidenebutanedioic acid
CID 101281405
ethyl 6-amino-3,4-dimethyl-6-oxohexanoate
CID 59188853
ethyl (3R)-3-methylpentanoate
CID 7567160
diethyl 2-ethyl-3-methylpentanedioate
CID 13403909
ethyl 3-(dimethylamino)butanoate
CID 3020377
ethyl (4S)-3,4-dihydroxypentanoate
CID 156690497
ethyl 3-[(4-ethoxy-4-oxobutan-2-yl)amino]butanoate
CID 121011286
(4R)-7-ethoxy-2-imino-4-methyl-5,7-dioxoheptanoic acid
CID 174606084

Frequently Asked Questions

What is the IUPAC name of (Z)-2,3-bis(4-ethoxy-4-oxobutan-2-yl)but-2-enedioic acid?
The IUPAC name of (Z)-2,3-bis(4-ethoxy-4-oxobutan-2-yl)but-2-enedioic acid (CID 175499778) is (Z)-2,3-bis(4-ethoxy-4-oxobutan-2-yl)but-2-enedioic acid.
What is the SMILES notation for (Z)-2,3-bis(4-ethoxy-4-oxobutan-2-yl)but-2-enedioic acid?
The canonical SMILES for (Z)-2,3-bis(4-ethoxy-4-oxobutan-2-yl)but-2-enedioic acid is CCOC(=O)CC(C)/C(C(=O)O)=C(/C(=O)O)C(C)CC(=O)OCC.
What is the InChIKey of (Z)-2,3-bis(4-ethoxy-4-oxobutan-2-yl)but-2-enedioic acid?
The InChIKey is CICXIFPSUJGGGR-YPKPFQOOSA-N. The full InChI is InChI=1S/C16H24O8/c1-5-23-11(17)7-9(3)13(15(19)20)14(16(21)22)10(4)8-12(18)24-6-2/h9-10H,5-8H2,1-4H3,(H,19,20)(H,21,22)/b14-13-.
What are the key properties of (Z)-2,3-bis(4-ethoxy-4-oxobutan-2-yl)but-2-enedioic acid?
(Z)-2,3-bis(4-ethoxy-4-oxobutan-2-yl)but-2-enedioic acid has a molecular weight of 344.36 g/mol, XLogP of 1.63, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,3-bis(4-ethoxy-4-oxobutan-2-yl)but-2-enedioic acid is sourced from PubChem (CID 175499778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).