potassium;(E)-3-(carboxymethyl)-5-methyl-2-oxohex-3-enoate;(E)-3-formyl-5-methylhex-3-enoic acid

C17H23KO8 — CID 158424596

IUPACpotassium;(E)-3-(carboxymethyl)-5-methyl-2-oxohex-3-enoate;(E)-3-formyl-5-methylhex-3-enoic acid
SMILESCC(C)/C=C(/C=O)CC(=O)O.CC(C)/C=C(\CC(=O)O)C(=O)C(=O)[O-].[K+]
InChIInChI=1S/C9H12O5.C8H12O3.K/c1-5(2)3-6(4-7(10)11)8(12)9(13)14;1-6(2)3-7(5-9)4-8(10)11;/h3,5H,4H2,1-2H3,(H,10,11)(H,13,14);3,5-6H,4H2,1-2H3,(H,10,11);/q;;+1/p-1/b6-3+;7-3+;
InChIKeySEFLOTWAMGCGJP-IIKORSTLSA-M
MW394.46 g/mol
LogP-2.39
Rot. Bonds9

About potassium;(E)-3-(carboxymethyl)-5-methyl-2-oxohex-3-enoate;(E)-3-formyl-5-methylhex-3-enoic acid

potassium;(E)-3-(carboxymethyl)-5-methyl-2-oxohex-3-enoate;(E)-3-formyl-5-methylhex-3-enoic acid (PubChem CID 158424596) has the molecular formula C17H23KO8 and a molecular weight of 394.46 g/mol. Its IUPAC name is potassium;(E)-3-(carboxymethyl)-5-methyl-2-oxohex-3-enoate;(E)-3-formyl-5-methylhex-3-enoic acid.

Molecular Properties

Compound Namepotassium;(E)-3-(carboxymethyl)-5-methyl-2-oxohex-3-enoate;(E)-3-formyl-5-methylhex-3-enoic acid
PubChem CID158424596
Molecular FormulaC17H23KO8
Molecular Weight394.46 g/mol
Exact Mass394.10
IUPAC Namepotassium;(E)-3-(carboxymethyl)-5-methyl-2-oxohex-3-enoate;(E)-3-formyl-5-methylhex-3-enoic acid
SMILESCC(C)/C=C(/C=O)CC(=O)O.CC(C)/C=C(\CC(=O)O)C(=O)C(=O)[O-].[K+]
InChIInChI=1S/C9H12O5.C8H12O3.K/c1-5(2)3-6(4-7(10)11)8(12)9(13)14;1-6(2)3-7(5-9)4-8(10)11;/h3,5H,4H2,1-2H3,(H,10,11)(H,13,14);3,5-6H,4H2,1-2H3,(H,10,11);/q;;+1/p-1/b6-3+;7-3+;
InChIKeySEFLOTWAMGCGJP-IIKORSTLSA-M
XLogP-2.39
TPSA148.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 5-2.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze potassium;(E)-3-(carboxymethyl)-5-methyl-2-oxohex-3-enoate;(E)-3-formyl-5-methylhex-3-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(carboxymethyl)-5-methyl-2-oxohex-3-enoate
CID 140698683
(E)-2-ethyl-4-methylpent-2-enal
CID 5463085
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
acetaldehyde;2-oxobutanedioic acid
CID 87445207
6-hydroxy-2-(2-methylpropylidene)hexanoic acid
CID 54328583
(2E)-2-(2,2-dimethylpropylidene)butanedioic acid
CID 5362877
(2Z)-2-(2,2-dimethylpropylidene)butanedioic acid
CID 89292374
2-(2-bromoacetyl)-4-methylpent-2-enoic acid
CID 57153782
dimethyl 2-(2-methylpropylidene)butanedioate
CID 71332507
(2S)-2-aminopropanoic acid;2-oxobutanedioic acid
CID 20745573

Frequently Asked Questions

What is the IUPAC name of potassium;(E)-3-(carboxymethyl)-5-methyl-2-oxohex-3-enoate;(E)-3-formyl-5-methylhex-3-enoic acid?
The IUPAC name of potassium;(E)-3-(carboxymethyl)-5-methyl-2-oxohex-3-enoate;(E)-3-formyl-5-methylhex-3-enoic acid (CID 158424596) is potassium;(E)-3-(carboxymethyl)-5-methyl-2-oxohex-3-enoate;(E)-3-formyl-5-methylhex-3-enoic acid.
What is the SMILES notation for potassium;(E)-3-(carboxymethyl)-5-methyl-2-oxohex-3-enoate;(E)-3-formyl-5-methylhex-3-enoic acid?
The canonical SMILES for potassium;(E)-3-(carboxymethyl)-5-methyl-2-oxohex-3-enoate;(E)-3-formyl-5-methylhex-3-enoic acid is CC(C)/C=C(/C=O)CC(=O)O.CC(C)/C=C(\CC(=O)O)C(=O)C(=O)[O-].[K+].
What is the InChIKey of potassium;(E)-3-(carboxymethyl)-5-methyl-2-oxohex-3-enoate;(E)-3-formyl-5-methylhex-3-enoic acid?
The InChIKey is SEFLOTWAMGCGJP-IIKORSTLSA-M. The full InChI is InChI=1S/C9H12O5.C8H12O3.K/c1-5(2)3-6(4-7(10)11)8(12)9(13)14;1-6(2)3-7(5-9)4-8(10)11;/h3,5H,4H2,1-2H3,(H,10,11)(H,13,14);3,5-6H,4H2,1-2H3,(H,10,11);/q;;+1/p-1/b6-3+;7-3+;.
What are the key properties of potassium;(E)-3-(carboxymethyl)-5-methyl-2-oxohex-3-enoate;(E)-3-formyl-5-methylhex-3-enoic acid?
potassium;(E)-3-(carboxymethyl)-5-methyl-2-oxohex-3-enoate;(E)-3-formyl-5-methylhex-3-enoic acid has a molecular weight of 394.46 g/mol, XLogP of -2.39, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;(E)-3-(carboxymethyl)-5-methyl-2-oxohex-3-enoate;(E)-3-formyl-5-methylhex-3-enoic acid is sourced from PubChem (CID 158424596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).