potassium 2-icosa-5,8,11,14,17-pentaenoxybutanoate

C24H37KO3 — CID 173108127

IUPACpotassium 2-icosa-5,8,11,14,17-pentaenoxybutanoate
SMILESCCC=CCC=CCC=CCC=CCC=CCCCCOC(CC)C(=O)[O-].[K+]
InChIInChI=1S/C24H38O3.K/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-23(4-2)24(25)26;/h5-6,8-9,11-12,14-15,17-18,23H,3-4,7,10,13,16,19-22H2,1-2H3,(H,25,26);/q;+1/p-1
InChIKeyGGHLLRBNRREEIA-UHFFFAOYSA-M
MW412.66 g/mol
LogP2.46
Rot. Bonds17

About potassium 2-icosa-5,8,11,14,17-pentaenoxybutanoate

potassium 2-icosa-5,8,11,14,17-pentaenoxybutanoate (PubChem CID 173108127) has the molecular formula C24H37KO3 and a molecular weight of 412.66 g/mol. Its IUPAC name is potassium 2-icosa-5,8,11,14,17-pentaenoxybutanoate.

Molecular Properties

Compound Namepotassium 2-icosa-5,8,11,14,17-pentaenoxybutanoate
PubChem CID173108127
Molecular FormulaC24H37KO3
Molecular Weight412.66 g/mol
Exact Mass412.24
IUPAC Namepotassium 2-icosa-5,8,11,14,17-pentaenoxybutanoate
SMILESCCC=CCC=CCC=CCC=CCC=CCCCCOC(CC)C(=O)[O-].[K+]
InChIInChI=1S/C24H38O3.K/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-23(4-2)24(25)26;/h5-6,8-9,11-12,14-15,17-18,23H,3-4,7,10,13,16,19-22H2,1-2H3,(H,25,26);/q;+1/p-1
InChIKeyGGHLLRBNRREEIA-UHFFFAOYSA-M
XLogP2.46
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.66
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-icosa-5,8,11,14,17-pentaenoxybutanoic acid
CID 91030738
2-[(5Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoic acid
CID 118643971
2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoic acid
CID 78210211
2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoic acid;2-methylpropan-2-amine
CID 173108193
[3-[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoyloxy]-2-oxopropyl] 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate
CID 134450536
2-[(8Z,11Z,14Z)-octadeca-8,11,14-trienoxy]butanoic acid
CID 138680323
N-(2-aminoethyl)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanamide
CID 86676978
[2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate
CID 87561466
phenyl 2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]butanoate
CID 141307455
N-benzyl-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanamide
CID 138680191
2-tetradec-6-enoxybutanoic acid
CID 90725661
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-icosa-5,8,11,14,17-pentaenoxybutanoate
CID 123961126

Frequently Asked Questions

What is the IUPAC name of potassium 2-icosa-5,8,11,14,17-pentaenoxybutanoate?
The IUPAC name of potassium 2-icosa-5,8,11,14,17-pentaenoxybutanoate (CID 173108127) is potassium 2-icosa-5,8,11,14,17-pentaenoxybutanoate.
What is the SMILES notation for potassium 2-icosa-5,8,11,14,17-pentaenoxybutanoate?
The canonical SMILES for potassium 2-icosa-5,8,11,14,17-pentaenoxybutanoate is CCC=CCC=CCC=CCC=CCC=CCCCCOC(CC)C(=O)[O-].[K+].
What is the InChIKey of potassium 2-icosa-5,8,11,14,17-pentaenoxybutanoate?
The InChIKey is GGHLLRBNRREEIA-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H38O3.K/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-23(4-2)24(25)26;/h5-6,8-9,11-12,14-15,17-18,23H,3-4,7,10,13,16,19-22H2,1-2H3,(H,25,26);/q;+1/p-1.
What are the key properties of potassium 2-icosa-5,8,11,14,17-pentaenoxybutanoate?
potassium 2-icosa-5,8,11,14,17-pentaenoxybutanoate has a molecular weight of 412.66 g/mol, XLogP of 2.46, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-icosa-5,8,11,14,17-pentaenoxybutanoate is sourced from PubChem (CID 173108127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).