potassium 4-hexadecoxy-4-oxobut-2-enoate

C20H35KO4 — CID 74085078

IUPACpotassium 4-hexadecoxy-4-oxobut-2-enoate
SMILESCCCCCCCCCCCCCCCCOC(=O)C=CC(=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;/h16-17H,2-15,18H2,1H3,(H,21,22);/q;+1/p-1
InChIKeyOOXDYBOBJAYSJM-UHFFFAOYSA-M
MW378.59 g/mol
LogP1.32
Rot. Bonds17

About potassium 4-hexadecoxy-4-oxobut-2-enoate

potassium 4-hexadecoxy-4-oxobut-2-enoate (PubChem CID 74085078) has the molecular formula C20H35KO4 and a molecular weight of 378.59 g/mol. Its IUPAC name is potassium 4-hexadecoxy-4-oxobut-2-enoate.

Molecular Properties

Compound Namepotassium 4-hexadecoxy-4-oxobut-2-enoate
PubChem CID74085078
Molecular FormulaC20H35KO4
Molecular Weight378.59 g/mol
Exact Mass378.22
IUPAC Namepotassium 4-hexadecoxy-4-oxobut-2-enoate
SMILESCCCCCCCCCCCCCCCCOC(=O)C=CC(=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;/h16-17H,2-15,18H2,1H3,(H,21,22);/q;+1/p-1
InChIKeyOOXDYBOBJAYSJM-UHFFFAOYSA-M
XLogP1.32
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 ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

cadmium(2+);bis((Z)-4-decoxy-4-oxobut-2-enoate)
CID 101277104
strontium bis(4-dodecoxy-4-oxobut-2-enoate)
CID 173326480
sodium (E)-4-dodecoxy-4-oxobut-2-enoate
CID 23706298
sodium (Z)-4-hexadecoxy-4-oxobut-2-enoate
CID 88835636
zinc bis((Z)-4-decoxy-4-oxobut-2-enoate)
CID 101277118
zinc bis((E)-4-dodecoxy-4-oxobut-2-enoate)
CID 86744016
dioctyl but-2-enedioate
CID 18011
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
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 4-hexadecoxy-4-oxobut-2-enoate?
The IUPAC name of potassium 4-hexadecoxy-4-oxobut-2-enoate (CID 74085078) is potassium 4-hexadecoxy-4-oxobut-2-enoate.
What is the SMILES notation for potassium 4-hexadecoxy-4-oxobut-2-enoate?
The canonical SMILES for potassium 4-hexadecoxy-4-oxobut-2-enoate is CCCCCCCCCCCCCCCCOC(=O)C=CC(=O)[O-].[K+].
What is the InChIKey of potassium 4-hexadecoxy-4-oxobut-2-enoate?
The InChIKey is OOXDYBOBJAYSJM-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;/h16-17H,2-15,18H2,1H3,(H,21,22);/q;+1/p-1.
What are the key properties of potassium 4-hexadecoxy-4-oxobut-2-enoate?
potassium 4-hexadecoxy-4-oxobut-2-enoate has a molecular weight of 378.59 g/mol, XLogP of 1.32, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 4-hexadecoxy-4-oxobut-2-enoate is sourced from PubChem (CID 74085078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).