potassium 4-hexadec-1-enoxy-4-oxobutanoate

C20H35KO4 — CID 162304251

IUPACpotassium 4-hexadec-1-enoxy-4-oxobutanoate
SMILESCCCCCCCCCCCCCCC=COC(=O)CCC(=O)[O-].[K+]
InChIInChI=1S/C20H36O4.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-24-20(23)17-16-19(21)22;/h15,18H,2-14,16-17H2,1H3,(H,21,22);/q;+1/p-1
InChIKeyZJSPEIDZQRSHES-UHFFFAOYSA-M
MW378.59 g/mol
LogP1.67
Rot. Bonds17

About potassium 4-hexadec-1-enoxy-4-oxobutanoate

potassium 4-hexadec-1-enoxy-4-oxobutanoate (PubChem CID 162304251) has the molecular formula C20H35KO4 and a molecular weight of 378.59 g/mol. Its IUPAC name is potassium 4-hexadec-1-enoxy-4-oxobutanoate.

Molecular Properties

Compound Namepotassium 4-hexadec-1-enoxy-4-oxobutanoate
PubChem CID162304251
Molecular FormulaC20H35KO4
Molecular Weight378.59 g/mol
Exact Mass378.22
IUPAC Namepotassium 4-hexadec-1-enoxy-4-oxobutanoate
SMILESCCCCCCCCCCCCCCC=COC(=O)CCC(=O)[O-].[K+]
InChIInChI=1S/C20H36O4.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-24-20(23)17-16-19(21)22;/h15,18H,2-14,16-17H2,1H3,(H,21,22);/q;+1/p-1
InChIKeyZJSPEIDZQRSHES-UHFFFAOYSA-M
XLogP1.67
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.59
LogP ≤ 51.67
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

disodium bis(4-hexadec-1-enoxy-4-oxobutanoate)
CID 173386271
bis(4-dodec-1-enoxy-4-oxobutanoate);mercury(2+)
CID 88743671
disodium bis(4-dodec-1-enoxy-4-oxobutanoate)
CID 173432259
dipotassium;bis(octadec-1-enyl) butanedioate;hydride
CID 174812028
docos-1-enyl tetradecanoate
CID 141143815
octadec-1-enyl tetradecanoate
CID 71417711
undec-1-enyl pentanoate
CID 150139235
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
magnesium;4-[(E)-hexadec-1-enoxy]-4-oxobutanoic acid;hydride
CID 173357787

Frequently Asked Questions

What is the IUPAC name of potassium 4-hexadec-1-enoxy-4-oxobutanoate?
The IUPAC name of potassium 4-hexadec-1-enoxy-4-oxobutanoate (CID 162304251) is potassium 4-hexadec-1-enoxy-4-oxobutanoate.
What is the SMILES notation for potassium 4-hexadec-1-enoxy-4-oxobutanoate?
The canonical SMILES for potassium 4-hexadec-1-enoxy-4-oxobutanoate is CCCCCCCCCCCCCCC=COC(=O)CCC(=O)[O-].[K+].
What is the InChIKey of potassium 4-hexadec-1-enoxy-4-oxobutanoate?
The InChIKey is ZJSPEIDZQRSHES-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H36O4.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-24-20(23)17-16-19(21)22;/h15,18H,2-14,16-17H2,1H3,(H,21,22);/q;+1/p-1.
What are the key properties of potassium 4-hexadec-1-enoxy-4-oxobutanoate?
potassium 4-hexadec-1-enoxy-4-oxobutanoate has a molecular weight of 378.59 g/mol, XLogP of 1.67, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 4-hexadec-1-enoxy-4-oxobutanoate is sourced from PubChem (CID 162304251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).