potassium (2R)-2-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-3-oxohexadecanoate

C18H33KO6 — CID 23710179

IUPACpotassium (2R)-2-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-3-oxohexadecanoate
SMILESCCCCCCCCCCCCCC(=O)[C@@](O)(C(=O)[O-])[C@H](O)CO.[K+]
InChIInChI=1S/C18H34O6.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(20)18(24,17(22)23)16(21)14-19;/h16,19,21,24H,2-14H2,1H3,(H,22,23);/q;+1/p-1/t16-,18+;/m1./s1
InChIKeyMMYTVDQXNJLNAL-CLRXKPRGSA-M
MW384.55 g/mol
LogP-1.91
Rot. Bonds16

About potassium (2R)-2-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-3-oxohexadecanoate

potassium (2R)-2-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-3-oxohexadecanoate (PubChem CID 23710179) has the molecular formula C18H33KO6 and a molecular weight of 384.55 g/mol. Its IUPAC name is potassium (2R)-2-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-3-oxohexadecanoate.

Molecular Properties

Compound Namepotassium (2R)-2-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-3-oxohexadecanoate
PubChem CID23710179
Molecular FormulaC18H33KO6
Molecular Weight384.55 g/mol
Exact Mass384.19
IUPAC Namepotassium (2R)-2-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-3-oxohexadecanoate
SMILESCCCCCCCCCCCCCC(=O)[C@@](O)(C(=O)[O-])[C@H](O)CO.[K+]
InChIInChI=1S/C18H34O6.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(20)18(24,17(22)23)16(21)14-19;/h16,19,21,24H,2-14H2,1H3,(H,22,23);/q;+1/p-1/t16-,18+;/m1./s1
InChIKeyMMYTVDQXNJLNAL-CLRXKPRGSA-M
XLogP-1.91
TPSA117.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 5-1.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

15-(1,2-dihydroxyethyl)-15-hydroxyhentriacontane-14,16-dione
CID 54078190
18-[(1S)-1,2-dihydroxyethyl]-18-hydroxypentatriacontane-17,19-dione
CID 90718850
9-[(1S)-1,2-dihydroxyethyl]-9-hydroxyheptadecane-8,10-dione
CID 22880298
13-[(1S)-1,2-dihydroxyethyl]-13-hydroxypentacosane-12,14-dione
CID 90924429
11-(1,2-dihydroxyethyl)-11-hydroxyhenicos-8-ene-10,12-dione
CID 173393315
19-hydroxy-19-(1-hydroxyethyl)heptatriacontane-18,20-dione
CID 143197278
8-heptanoyl-8,9,10-trihydroxyheptadecane-7,11-dione
CID 153455819
17-(1,2-dihydroxyethyl)-17-hydroxynonatriaconta-19,21,23,25,27,29-hexaene-16,18-dione
CID 164829544
2-hydroxy-3-oxo-2-(1,2,3,4-tetrahydroxybutyl)tetradecanoic acid
CID 174513218
19-heptadecanoyl-18,19,20-trihydroxyheptatriacontane-17,21-dione
CID 88510865
15,16-dihydroxy-15-(1-hydroxy-2-oxotridecyl)triacontane-14,17-dione
CID 87430061
azanium 2-hydroxy-2-methyl-3-oxoicosanoate
CID 171853468

Frequently Asked Questions

What is the IUPAC name of potassium (2R)-2-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-3-oxohexadecanoate?
The IUPAC name of potassium (2R)-2-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-3-oxohexadecanoate (CID 23710179) is potassium (2R)-2-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-3-oxohexadecanoate.
What is the SMILES notation for potassium (2R)-2-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-3-oxohexadecanoate?
The canonical SMILES for potassium (2R)-2-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-3-oxohexadecanoate is CCCCCCCCCCCCCC(=O)[C@@](O)(C(=O)[O-])[C@H](O)CO.[K+].
What is the InChIKey of potassium (2R)-2-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-3-oxohexadecanoate?
The InChIKey is MMYTVDQXNJLNAL-CLRXKPRGSA-M. The full InChI is InChI=1S/C18H34O6.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(20)18(24,17(22)23)16(21)14-19;/h16,19,21,24H,2-14H2,1H3,(H,22,23);/q;+1/p-1/t16-,18+;/m1./s1.
What are the key properties of potassium (2R)-2-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-3-oxohexadecanoate?
potassium (2R)-2-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-3-oxohexadecanoate has a molecular weight of 384.55 g/mol, XLogP of -1.91, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (2R)-2-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-3-oxohexadecanoate is sourced from PubChem (CID 23710179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).