(E)-3-ethyl-2-methyl-4-oxopent-2-enedioic acid

C8H10O5 — CID 87224687

IUPAC(E)-3-ethyl-2-methyl-4-oxopent-2-enedioic acid
SMILESCC/C(C(=O)C(=O)O)=C(/C)C(=O)O
InChIInChI=1S/C8H10O5/c1-3-5(4(2)7(10)11)6(9)8(12)13/h3H2,1-2H3,(H,10,11)(H,12,13)/b5-4+
InChIKeyWAVNRJHXPBJUDT-SNAWJCMRSA-N
MW186.16 g/mol
LogP0.45
Rot. Bonds4

About (E)-3-ethyl-2-methyl-4-oxopent-2-enedioic acid

(E)-3-ethyl-2-methyl-4-oxopent-2-enedioic acid (PubChem CID 87224687) has the molecular formula C8H10O5 and a molecular weight of 186.16 g/mol. Its IUPAC name is (E)-3-ethyl-2-methyl-4-oxopent-2-enedioic acid.

Molecular Properties

Compound Name(E)-3-ethyl-2-methyl-4-oxopent-2-enedioic acid
PubChem CID87224687
Molecular FormulaC8H10O5
Molecular Weight186.16 g/mol
Exact Mass186.05
IUPAC Name(E)-3-ethyl-2-methyl-4-oxopent-2-enedioic acid
SMILESCC/C(C(=O)C(=O)O)=C(/C)C(=O)O
InChIInChI=1S/C8H10O5/c1-3-5(4(2)7(10)11)6(9)8(12)13/h3H2,1-2H3,(H,10,11)(H,12,13)/b5-4+
InChIKeyWAVNRJHXPBJUDT-SNAWJCMRSA-N
XLogP0.45
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.16
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-hydroxy-2-methylpent-2-enoic acid
CID 54723560
(Z)-2,3-dimethylbut-2-enedioic acid
CID 88647549
(Z)-2-butyl-3-methylbut-2-enedioic acid
CID 19039252
(E)-3-ethylsulfonyl-2-methylpent-2-enoic acid
CID 87484612
(E)-2-(2-hydroxyethyl)-3-methylbut-2-enedioic acid
CID 139815489
(Z)-2-methyl-3-undecylbut-2-enedioic acid
CID 142696116
(E)-2-methyl-3-(methylamino)pent-2-enoic acid
CID 87166202
4-bromo-2-ethyl-3-methylbut-2-enoic acid
CID 71436552
3-(dimethylamino)-2-methylpent-2-enoic acid
CID 57208112
copper;bis((Z)-3-ethyl-4-hydroxypent-3-en-2-one)
CID 5375152
2-(2-methoxy-2-oxoethyl)-3-methylbut-2-enedioic acid
CID 91076832
(E)-3-chlorooxycarbonyl-2-ethylpent-2-enoic acid
CID 88612694

Frequently Asked Questions

What is the IUPAC name of (E)-3-ethyl-2-methyl-4-oxopent-2-enedioic acid?
The IUPAC name of (E)-3-ethyl-2-methyl-4-oxopent-2-enedioic acid (CID 87224687) is (E)-3-ethyl-2-methyl-4-oxopent-2-enedioic acid.
What is the SMILES notation for (E)-3-ethyl-2-methyl-4-oxopent-2-enedioic acid?
The canonical SMILES for (E)-3-ethyl-2-methyl-4-oxopent-2-enedioic acid is CC/C(C(=O)C(=O)O)=C(/C)C(=O)O.
What is the InChIKey of (E)-3-ethyl-2-methyl-4-oxopent-2-enedioic acid?
The InChIKey is WAVNRJHXPBJUDT-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H10O5/c1-3-5(4(2)7(10)11)6(9)8(12)13/h3H2,1-2H3,(H,10,11)(H,12,13)/b5-4+.
What are the key properties of (E)-3-ethyl-2-methyl-4-oxopent-2-enedioic acid?
(E)-3-ethyl-2-methyl-4-oxopent-2-enedioic acid has a molecular weight of 186.16 g/mol, XLogP of 0.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-ethyl-2-methyl-4-oxopent-2-enedioic acid is sourced from PubChem (CID 87224687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).