potassium 4-oxo-4-undecoxybutanoate

C15H27KO4 — CID 102118495

IUPACpotassium 4-oxo-4-undecoxybutanoate
SMILESCCCCCCCCCCCOC(=O)CCC(=O)[O-].[K+]
InChIInChI=1S/C15H28O4.K/c1-2-3-4-5-6-7-8-9-10-13-19-15(18)12-11-14(16)17;/h2-13H2,1H3,(H,16,17);/q;+1/p-1
InChIKeyNSLPSBNOBBLABN-UHFFFAOYSA-M
MW310.48 g/mol
LogP-0.41
Rot. Bonds13

About potassium 4-oxo-4-undecoxybutanoate

potassium 4-oxo-4-undecoxybutanoate (PubChem CID 102118495) has the molecular formula C15H27KO4 and a molecular weight of 310.48 g/mol. Its IUPAC name is potassium 4-oxo-4-undecoxybutanoate.

Molecular Properties

Compound Namepotassium 4-oxo-4-undecoxybutanoate
PubChem CID102118495
Molecular FormulaC15H27KO4
Molecular Weight310.48 g/mol
Exact Mass310.15
IUPAC Namepotassium 4-oxo-4-undecoxybutanoate
SMILESCCCCCCCCCCCOC(=O)CCC(=O)[O-].[K+]
InChIInChI=1S/C15H28O4.K/c1-2-3-4-5-6-7-8-9-10-13-19-15(18)12-11-14(16)17;/h2-13H2,1H3,(H,16,17);/q;+1/p-1
InChIKeyNSLPSBNOBBLABN-UHFFFAOYSA-M
XLogP-0.41
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.48
LogP ≤ 5-0.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

zinc bis(4-octadecoxy-4-oxobutanoate)
CID 86733580
disodium;butanedioate;dihexyl butanedioate
CID 175362616
disodium bis(4-octadecoxy-4-oxobutanoate)
CID 141428433
potassium 6-dodecoxy-6-oxohexanoate
CID 102118511
9-octoxy-9-oxononanoate
CID 57352685
6-octoxy-6-oxohexanoate
CID 22672253
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
dihexadecyl butanedioate
CID 3572854
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
1-O-butyl 4-O-heptyl butanedioate
CID 91701655
tetrasodium;4-[2-[4-[3-[4-[1,3-bis(3-carboxylatopropanoyloxy)propan-2-yloxy]-4-oxobutanoyl]oxy-2-(4-oxo-4-tetradecoxybutanoyl)oxypropoxy]-4-oxobutanoyl]oxy-3-(3-carboxylatopropanoyloxy)propoxy]-4-oxobutanoate
CID 25139860
bis(4-dodecoxy-4-oxobutanoate);bis(phenylmercury(1+))
CID 22413099

Frequently Asked Questions

What is the IUPAC name of potassium 4-oxo-4-undecoxybutanoate?
The IUPAC name of potassium 4-oxo-4-undecoxybutanoate (CID 102118495) is potassium 4-oxo-4-undecoxybutanoate.
What is the SMILES notation for potassium 4-oxo-4-undecoxybutanoate?
The canonical SMILES for potassium 4-oxo-4-undecoxybutanoate is CCCCCCCCCCCOC(=O)CCC(=O)[O-].[K+].
What is the InChIKey of potassium 4-oxo-4-undecoxybutanoate?
The InChIKey is NSLPSBNOBBLABN-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H28O4.K/c1-2-3-4-5-6-7-8-9-10-13-19-15(18)12-11-14(16)17;/h2-13H2,1H3,(H,16,17);/q;+1/p-1.
What are the key properties of potassium 4-oxo-4-undecoxybutanoate?
potassium 4-oxo-4-undecoxybutanoate has a molecular weight of 310.48 g/mol, XLogP of -0.41, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 4-oxo-4-undecoxybutanoate is sourced from PubChem (CID 102118495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).