dipotassium;2-[(E)-octadec-1-enyl]butanedioate

C22H38K2O4 — CID 23499725

IUPACdipotassium;2-[(E)-octadec-1-enyl]butanedioate
SMILESCCCCCCCCCCCCCCCC/C=C/C(CC(=O)[O-])C(=O)[O-].[K+].[K+]
InChIInChI=1S/C22H40O4.2K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22(25)26)19-21(23)24;;/h17-18,20H,2-16,19H2,1H3,(H,23,24)(H,25,26);;/q;2*+1/p-2/b18-17+;;
InChIKeyQQXYKEKPPSATBQ-QIKYXUGXSA-L
MW444.74 g/mol
LogP-2.07
Rot. Bonds19

About dipotassium;2-[(E)-octadec-1-enyl]butanedioate

dipotassium;2-[(E)-octadec-1-enyl]butanedioate (PubChem CID 23499725) has the molecular formula C22H38K2O4 and a molecular weight of 444.74 g/mol. Its IUPAC name is dipotassium;2-[(E)-octadec-1-enyl]butanedioate.

Molecular Properties

Compound Namedipotassium;2-[(E)-octadec-1-enyl]butanedioate
PubChem CID23499725
Molecular FormulaC22H38K2O4
Molecular Weight444.74 g/mol
Exact Mass444.20
IUPAC Namedipotassium;2-[(E)-octadec-1-enyl]butanedioate
SMILESCCCCCCCCCCCCCCCC/C=C/C(CC(=O)[O-])C(=O)[O-].[K+].[K+]
InChIInChI=1S/C22H40O4.2K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22(25)26)19-21(23)24;;/h17-18,20H,2-16,19H2,1H3,(H,23,24)(H,25,26);;/q;2*+1/p-2/b18-17+;;
InChIKeyQQXYKEKPPSATBQ-QIKYXUGXSA-L
XLogP-2.07
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.74
LogP ≤ 5-2.07
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'}

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Related Compounds

dipotassium;2-[(E)-oct-1-enyl]butanedioate
CID 21116975
3-tetradecoxycarbonylpentadec-4-enoate
CID 71328748
dilithium;2-[(E)-docos-1-enyl]hexanedioate
CID 88778028
3-but-1-enoxycarbonylpentadec-4-enoate
CID 71335603
dipotassium;2-[(E)-tetradec-2-enyl]butanedioate
CID 6453440
dipotassium;2-oct-2-enylbutanedioate
CID 138395843
2-tetradec-1-enylbutanedioic acid
CID 3018655
2-tetracos-1-enylbutanedioic acid
CID 123737122
2-[(E)-dec-1-enyl]butanedioic acid
CID 6365755
2-pentadec-1-enylbutanediamide
CID 140575926
(E)-2-(2-oxopropyl)tetradec-3-enoic acid
CID 134266543
cerium;2-dodec-1-enylbutanedioic acid
CID 174928288

Frequently Asked Questions

What is the IUPAC name of dipotassium;2-[(E)-octadec-1-enyl]butanedioate?
The IUPAC name of dipotassium;2-[(E)-octadec-1-enyl]butanedioate (CID 23499725) is dipotassium;2-[(E)-octadec-1-enyl]butanedioate.
What is the SMILES notation for dipotassium;2-[(E)-octadec-1-enyl]butanedioate?
The canonical SMILES for dipotassium;2-[(E)-octadec-1-enyl]butanedioate is CCCCCCCCCCCCCCCC/C=C/C(CC(=O)[O-])C(=O)[O-].[K+].[K+].
What is the InChIKey of dipotassium;2-[(E)-octadec-1-enyl]butanedioate?
The InChIKey is QQXYKEKPPSATBQ-QIKYXUGXSA-L. The full InChI is InChI=1S/C22H40O4.2K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22(25)26)19-21(23)24;;/h17-18,20H,2-16,19H2,1H3,(H,23,24)(H,25,26);;/q;2*+1/p-2/b18-17+;;.
What are the key properties of dipotassium;2-[(E)-octadec-1-enyl]butanedioate?
dipotassium;2-[(E)-octadec-1-enyl]butanedioate has a molecular weight of 444.74 g/mol, XLogP of -2.07, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;2-[(E)-octadec-1-enyl]butanedioate is sourced from PubChem (CID 23499725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).