dipotassium;2-oct-2-enylbutanedioate

C12H18K2O4 — CID 138395843

IUPACdipotassium;2-oct-2-enylbutanedioate
SMILESCCCCCC=CCC(CC(=O)[O-])C(=O)[O-].[K+].[K+]
InChIInChI=1S/C12H20O4.2K/c1-2-3-4-5-6-7-8-10(12(15)16)9-11(13)14;;/h6-7,10H,2-5,8-9H2,1H3,(H,13,14)(H,15,16);;/q;2*+1/p-2
InChIKeyXFPYXPMLRXIMCN-UHFFFAOYSA-L
MW304.47 g/mol
LogP-5.97
Rot. Bonds9

About dipotassium;2-oct-2-enylbutanedioate

dipotassium;2-oct-2-enylbutanedioate (PubChem CID 138395843) has the molecular formula C12H18K2O4 and a molecular weight of 304.47 g/mol. Its IUPAC name is dipotassium;2-oct-2-enylbutanedioate.

Molecular Properties

Compound Namedipotassium;2-oct-2-enylbutanedioate
PubChem CID138395843
Molecular FormulaC12H18K2O4
Molecular Weight304.47 g/mol
Exact Mass304.05
IUPAC Namedipotassium;2-oct-2-enylbutanedioate
SMILESCCCCCC=CCC(CC(=O)[O-])C(=O)[O-].[K+].[K+]
InChIInChI=1S/C12H20O4.2K/c1-2-3-4-5-6-7-8-10(12(15)16)9-11(13)14;;/h6-7,10H,2-5,8-9H2,1H3,(H,13,14)(H,15,16);;/q;2*+1/p-2
InChIKeyXFPYXPMLRXIMCN-UHFFFAOYSA-L
XLogP-5.97
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 5-5.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dipotassium;2-oct-2-enylbutanedioate 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

dipotassium;2-[(E)-tetradec-2-enyl]butanedioate
CID 6453440
potassium (E)-3-carboxytricos-11-enoate
CID 101278038
potassium (E)-3-carboxytricos-12-enoate
CID 101278039
2-(2-cyclohexyloxy-2-oxoethyl)icos-4-enoate
CID 139597490
sodium (Z)-2-hexadecyloctadec-9-enoate
CID 174999007
dipotassium;2-[(E)-oct-1-enyl]butanedioate
CID 21116975
dipotassium;2-[(E)-octadec-1-enyl]butanedioate
CID 23499725
sodium (E)-2-[2-[2-(2-hydroxyethoxy)ethoxy]-2-oxoethyl]tetradec-4-enoate
CID 23679912
3-(cyclohexylmethoxycarbonyl)henicos-5-enoate
CID 139595465
sodium 2-[bis[(E)-dec-4-en-2-yl]amino]acetate
CID 101275644
(2R)-2-[(E)-hexadec-2-enyl]butanedioic acid
CID 98067241
2-[(2E,9E)-hexadeca-2,9-dienyl]butanedioic acid
CID 101278130

Frequently Asked Questions

What is the IUPAC name of dipotassium;2-oct-2-enylbutanedioate?
The IUPAC name of dipotassium;2-oct-2-enylbutanedioate (CID 138395843) is dipotassium;2-oct-2-enylbutanedioate.
What is the SMILES notation for dipotassium;2-oct-2-enylbutanedioate?
The canonical SMILES for dipotassium;2-oct-2-enylbutanedioate is CCCCCC=CCC(CC(=O)[O-])C(=O)[O-].[K+].[K+].
What is the InChIKey of dipotassium;2-oct-2-enylbutanedioate?
The InChIKey is XFPYXPMLRXIMCN-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H20O4.2K/c1-2-3-4-5-6-7-8-10(12(15)16)9-11(13)14;;/h6-7,10H,2-5,8-9H2,1H3,(H,13,14)(H,15,16);;/q;2*+1/p-2.
What are the key properties of dipotassium;2-oct-2-enylbutanedioate?
dipotassium;2-oct-2-enylbutanedioate has a molecular weight of 304.47 g/mol, XLogP of -5.97, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;2-oct-2-enylbutanedioate is sourced from PubChem (CID 138395843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).