potassium;hydride;(E)-4-octadecoxy-4-oxobut-2-enoic acid

C22H41KO4 — CID 173069709

IUPACpotassium;hydride;(E)-4-octadecoxy-4-oxobut-2-enoic acid
SMILESCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C(=O)O.[H-].[K+]
InChIInChI=1S/C22H40O4.K.H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-22(25)19-18-21(23)24;;/h18-19H,2-17,20H2,1H3,(H,23,24);;/q;+1;-1/b19-18+;;
InChIKeyQMIKGULCTVIKLS-BUFQOAPZSA-N
MW408.66 g/mol
LogP3.55
Rot. Bonds19

About potassium;hydride;(E)-4-octadecoxy-4-oxobut-2-enoic acid

potassium;hydride;(E)-4-octadecoxy-4-oxobut-2-enoic acid (PubChem CID 173069709) has the molecular formula C22H41KO4 and a molecular weight of 408.66 g/mol. Its IUPAC name is potassium;hydride;(E)-4-octadecoxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Namepotassium;hydride;(E)-4-octadecoxy-4-oxobut-2-enoic acid
PubChem CID173069709
Molecular FormulaC22H41KO4
Molecular Weight408.66 g/mol
Exact Mass408.26
IUPAC Namepotassium;hydride;(E)-4-octadecoxy-4-oxobut-2-enoic acid
SMILESCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C(=O)O.[H-].[K+]
InChIInChI=1S/C22H40O4.K.H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-22(25)19-18-21(23)24;;/h18-19H,2-17,20H2,1H3,(H,23,24);;/q;+1;-1/b19-18+;;
InChIKeyQMIKGULCTVIKLS-BUFQOAPZSA-N
XLogP3.55
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.66
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

sodium;(E)-4-dodecoxy-4-oxobut-2-enoic acid;hydride
CID 173139004
(Z)-but-2-enedioic acid;dihexyl (Z)-but-2-enedioate
CID 162327532
butane;(Z)-4-hexoxy-4-oxobut-2-enoic acid
CID 87152048
tetrasodium;(E)-but-2-enedioic acid;bis(dioctadecyl (E)-but-2-enedioate)
CID 174523297
4-octadecoxy-4-oxobut-2-enoic acid;dihydrate
CID 158282603
(Z)-4-decoxy-4-oxobut-2-enoic acid;hydrochloride
CID 87872279
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
dioctyl but-2-enedioate
CID 18011
dihexyl (Z)-but-2-enedioate
CID 5271573
didodecyl (Z)-but-2-enedioate
CID 5354846
4-O-decyl 1-O-heptyl (E)-but-2-enedioate
CID 91693346
diundecyl (Z)-but-2-enedioate
CID 5354455

Frequently Asked Questions

What is the IUPAC name of potassium;hydride;(E)-4-octadecoxy-4-oxobut-2-enoic acid?
The IUPAC name of potassium;hydride;(E)-4-octadecoxy-4-oxobut-2-enoic acid (CID 173069709) is potassium;hydride;(E)-4-octadecoxy-4-oxobut-2-enoic acid.
What is the SMILES notation for potassium;hydride;(E)-4-octadecoxy-4-oxobut-2-enoic acid?
The canonical SMILES for potassium;hydride;(E)-4-octadecoxy-4-oxobut-2-enoic acid is CCCCCCCCCCCCCCCCCCOC(=O)/C=C/C(=O)O.[H-].[K+].
What is the InChIKey of potassium;hydride;(E)-4-octadecoxy-4-oxobut-2-enoic acid?
The InChIKey is QMIKGULCTVIKLS-BUFQOAPZSA-N. The full InChI is InChI=1S/C22H40O4.K.H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-22(25)19-18-21(23)24;;/h18-19H,2-17,20H2,1H3,(H,23,24);;/q;+1;-1/b19-18+;;.
What are the key properties of potassium;hydride;(E)-4-octadecoxy-4-oxobut-2-enoic acid?
potassium;hydride;(E)-4-octadecoxy-4-oxobut-2-enoic acid has a molecular weight of 408.66 g/mol, XLogP of 3.55, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;hydride;(E)-4-octadecoxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 173069709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).