dipotassium;bis(octadec-1-enyl) butanedioate;hydride

C40H76K2O4 — CID 174812028

IUPACdipotassium;bis(octadec-1-enyl) butanedioate;hydride
SMILESCCCCCCCCCCCCCCCCC=COC(=O)CCC(=O)OC=CCCCCCCCCCCCCCCCC.[H-].[H-].[K+].[K+]
InChIInChI=1S/C40H74O4.2K.2H/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-43-39(41)35-36-40(42)44-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;;;/h33-34,37-38H,3-32,35-36H2,1-2H3;;;;/q;2*+1;2*-1
InChIKeyPRAPTOPIARCUCN-UHFFFAOYSA-N
MW699.24 g/mol
LogP7.86
Rot. Bonds35

About dipotassium;bis(octadec-1-enyl) butanedioate;hydride

dipotassium;bis(octadec-1-enyl) butanedioate;hydride (PubChem CID 174812028) has the molecular formula C40H76K2O4 and a molecular weight of 699.24 g/mol. Its IUPAC name is dipotassium;bis(octadec-1-enyl) butanedioate;hydride.

Molecular Properties

Compound Namedipotassium;bis(octadec-1-enyl) butanedioate;hydride
PubChem CID174812028
Molecular FormulaC40H76K2O4
Molecular Weight699.24 g/mol
Exact Mass698.50
IUPAC Namedipotassium;bis(octadec-1-enyl) butanedioate;hydride
SMILESCCCCCCCCCCCCCCCCC=COC(=O)CCC(=O)OC=CCCCCCCCCCCCCCCCC.[H-].[H-].[K+].[K+]
InChIInChI=1S/C40H74O4.2K.2H/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-43-39(41)35-36-40(42)44-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;;;/h33-34,37-38H,3-32,35-36H2,1-2H3;;;;/q;2*+1;2*-1
InChIKeyPRAPTOPIARCUCN-UHFFFAOYSA-N
XLogP7.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds35
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.24
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

undec-1-enyl pentanoate
CID 150139235
octadec-1-enyl tetradecanoate
CID 71417711
docos-1-enyl tetradecanoate
CID 141143815
potassium 4-hexadec-1-enoxy-4-oxobutanoate
CID 162304251
magnesium;4-[(E)-hexadec-1-enoxy]-4-oxobutanoic acid;hydride
CID 173357787
barium(2+);hydride;4-oct-1-enoxy-4-oxobutanoic acid
CID 174053288
4-[(E)-hexadec-1-enoxy]-4-oxobutanoic acid
CID 19733981
tetracos-1-enyl (Z)-octadec-9-enoate
CID 174158582
alumane;4-oct-1-enoxy-4-oxobutanoic acid
CID 173019028
[(E)-hex-1-enyl] heptacosanoate
CID 102118777
disodium bis(4-hexadec-1-enoxy-4-oxobutanoate)
CID 173386271
4-O-dodec-1-enyl 1-O-propyl butanedioate
CID 174051277

Frequently Asked Questions

What is the IUPAC name of dipotassium;bis(octadec-1-enyl) butanedioate;hydride?
The IUPAC name of dipotassium;bis(octadec-1-enyl) butanedioate;hydride (CID 174812028) is dipotassium;bis(octadec-1-enyl) butanedioate;hydride.
What is the SMILES notation for dipotassium;bis(octadec-1-enyl) butanedioate;hydride?
The canonical SMILES for dipotassium;bis(octadec-1-enyl) butanedioate;hydride is CCCCCCCCCCCCCCCCC=COC(=O)CCC(=O)OC=CCCCCCCCCCCCCCCCC.[H-].[H-].[K+].[K+].
What is the InChIKey of dipotassium;bis(octadec-1-enyl) butanedioate;hydride?
The InChIKey is PRAPTOPIARCUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H74O4.2K.2H/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-43-39(41)35-36-40(42)44-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;;;/h33-34,37-38H,3-32,35-36H2,1-2H3;;;;/q;2*+1;2*-1.
What are the key properties of dipotassium;bis(octadec-1-enyl) butanedioate;hydride?
dipotassium;bis(octadec-1-enyl) butanedioate;hydride has a molecular weight of 699.24 g/mol, XLogP of 7.86, 35 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;bis(octadec-1-enyl) butanedioate;hydride is sourced from PubChem (CID 174812028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).