(E)-3-(carboxymethyl)-5-methyl-2-oxohex-3-enoate

C9H11O5- — CID 140698683

IUPAC(E)-3-(carboxymethyl)-5-methyl-2-oxohex-3-enoate
SMILESCC(C)/C=C(\CC(=O)O)C(=O)C(=O)[O-]
InChIInChI=1S/C9H12O5/c1-5(2)3-6(4-7(10)11)8(12)9(13)14/h3,5H,4H2,1-2H3,(H,10,11)(H,13,14)/p-1/b6-3+
InChIKeyXOSZVBNRQGKJSV-ZZXKWVIFSA-M
MW199.18 g/mol
LogP-0.64
Rot. Bonds5

About (E)-3-(carboxymethyl)-5-methyl-2-oxohex-3-enoate

(E)-3-(carboxymethyl)-5-methyl-2-oxohex-3-enoate (PubChem CID 140698683) has the molecular formula C9H11O5- and a molecular weight of 199.18 g/mol. Its IUPAC name is (E)-3-(carboxymethyl)-5-methyl-2-oxohex-3-enoate.

Molecular Properties

Compound Name(E)-3-(carboxymethyl)-5-methyl-2-oxohex-3-enoate
PubChem CID140698683
Molecular FormulaC9H11O5-
Molecular Weight199.18 g/mol
Exact Mass199.06
IUPAC Name(E)-3-(carboxymethyl)-5-methyl-2-oxohex-3-enoate
SMILESCC(C)/C=C(\CC(=O)O)C(=O)C(=O)[O-]
InChIInChI=1S/C9H12O5/c1-5(2)3-6(4-7(10)11)8(12)9(13)14/h3,5H,4H2,1-2H3,(H,10,11)(H,13,14)/p-1/b6-3+
InChIKeyXOSZVBNRQGKJSV-ZZXKWVIFSA-M
XLogP-0.64
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.18
LogP ≤ 5-0.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

potassium;(E)-3-(carboxymethyl)-5-methyl-2-oxohex-3-enoate;(E)-3-formyl-5-methylhex-3-enoic acid
CID 158424596
2-[(2-carboxy-4-methylpent-2-enoxy)methyl]-4-methylpent-2-enoic acid
CID 141341490
2-(2-aminooxy-2-oxoethyl)-4-methylpent-2-enoic acid
CID 175056230
4-methyl-3,5-dioxopentanoic acid
CID 57040126
6-hydroxy-2-(2-methylpropylidene)hexanoic acid
CID 54328583
dimethyl 2-(2-methylpropylidene)butanedioate
CID 71332507
2-hydroxypropanoic acid;propanedioic acid
CID 87923632
3-methylsulfanyl-3-oxopropanoic acid
CID 54321051
methanol;propanedioic acid
CID 87156965
(3Z)-3-(aminomethylidene)-5-methylhexanoic acid
CID 89122031
2-(2-bromoacetyl)-4-methylpent-2-enoic acid
CID 57153782
3-tri(propan-2-yl)silyloxycarbonylpent-3-enoic acid
CID 54459378

Frequently Asked Questions

What is the IUPAC name of (E)-3-(carboxymethyl)-5-methyl-2-oxohex-3-enoate?
The IUPAC name of (E)-3-(carboxymethyl)-5-methyl-2-oxohex-3-enoate (CID 140698683) is (E)-3-(carboxymethyl)-5-methyl-2-oxohex-3-enoate.
What is the SMILES notation for (E)-3-(carboxymethyl)-5-methyl-2-oxohex-3-enoate?
The canonical SMILES for (E)-3-(carboxymethyl)-5-methyl-2-oxohex-3-enoate is CC(C)/C=C(\CC(=O)O)C(=O)C(=O)[O-].
What is the InChIKey of (E)-3-(carboxymethyl)-5-methyl-2-oxohex-3-enoate?
The InChIKey is XOSZVBNRQGKJSV-ZZXKWVIFSA-M. The full InChI is InChI=1S/C9H12O5/c1-5(2)3-6(4-7(10)11)8(12)9(13)14/h3,5H,4H2,1-2H3,(H,10,11)(H,13,14)/p-1/b6-3+.
What are the key properties of (E)-3-(carboxymethyl)-5-methyl-2-oxohex-3-enoate?
(E)-3-(carboxymethyl)-5-methyl-2-oxohex-3-enoate has a molecular weight of 199.18 g/mol, XLogP of -0.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(carboxymethyl)-5-methyl-2-oxohex-3-enoate is sourced from PubChem (CID 140698683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).