sodium;hexacosane-1,15-dione;2-hydroxypropanoic acid

C29H55NaO5 — CID 158179904

IUPACsodium;hexacosane-1,15-dione;2-hydroxypropanoic acid
SMILESCC(O)C(=O)O.CCCCCCCCCCCC(=O)CCCCCCCCCCCCC[C-]=O.[Na+]
InChIInChI=1S/C26H49O2.C3H6O3.Na/c1-2-3-4-5-6-11-14-17-20-23-26(28)24-21-18-15-12-9-7-8-10-13-16-19-22-25-27;1-2(4)3(5)6;/h2-24H2,1H3;2,4H,1H3,(H,5,6);/q-1;;+1
InChIKeyDITOSWGSAAWVDN-UHFFFAOYSA-N
MW506.74 g/mol
LogP5.11
Rot. Bonds25

About sodium;hexacosane-1,15-dione;2-hydroxypropanoic acid

sodium;hexacosane-1,15-dione;2-hydroxypropanoic acid (PubChem CID 158179904) has the molecular formula C29H55NaO5 and a molecular weight of 506.74 g/mol. Its IUPAC name is sodium;hexacosane-1,15-dione;2-hydroxypropanoic acid.

Molecular Properties

Compound Namesodium;hexacosane-1,15-dione;2-hydroxypropanoic acid
PubChem CID158179904
Molecular FormulaC29H55NaO5
Molecular Weight506.74 g/mol
Exact Mass506.39
IUPAC Namesodium;hexacosane-1,15-dione;2-hydroxypropanoic acid
SMILESCC(O)C(=O)O.CCCCCCCCCCCC(=O)CCCCCCCCCCCCC[C-]=O.[Na+]
InChIInChI=1S/C26H49O2.C3H6O3.Na/c1-2-3-4-5-6-11-14-17-20-23-26(28)24-21-18-15-12-9-7-8-10-13-16-19-22-25-27;1-2(4)3(5)6;/h2-24H2,1H3;2,4H,1H3,(H,5,6);/q-1;;+1
InChIKeyDITOSWGSAAWVDN-UHFFFAOYSA-N
XLogP5.11
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.74
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium;2-hydroxypropanoic acid;octadecan-1-one
CID 87605930
sodium;dodecan-1-one;propanoic acid
CID 174896137
sodium;(2S)-2-aminopentanedioic acid;octadecan-1-one
CID 89404884
pentacosane-7,19-dione
CID 139254510
pentacosan-7-one
CID 54551687
nonadecan-7-one
CID 12913434
nonatriacontane-8,29-dione
CID 150237018
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888
octacosan-8-one
CID 86052342
bis(octadecanoic acid);octadecan-1-one;oxotitanium(2+);propane
CID 87072788
potassium;2-aminopentanedioic acid;hexadecan-1-one
CID 175194995

Frequently Asked Questions

What is the IUPAC name of sodium;hexacosane-1,15-dione;2-hydroxypropanoic acid?
The IUPAC name of sodium;hexacosane-1,15-dione;2-hydroxypropanoic acid (CID 158179904) is sodium;hexacosane-1,15-dione;2-hydroxypropanoic acid.
What is the SMILES notation for sodium;hexacosane-1,15-dione;2-hydroxypropanoic acid?
The canonical SMILES for sodium;hexacosane-1,15-dione;2-hydroxypropanoic acid is CC(O)C(=O)O.CCCCCCCCCCCC(=O)CCCCCCCCCCCCC[C-]=O.[Na+].
What is the InChIKey of sodium;hexacosane-1,15-dione;2-hydroxypropanoic acid?
The InChIKey is DITOSWGSAAWVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H49O2.C3H6O3.Na/c1-2-3-4-5-6-11-14-17-20-23-26(28)24-21-18-15-12-9-7-8-10-13-16-19-22-25-27;1-2(4)3(5)6;/h2-24H2,1H3;2,4H,1H3,(H,5,6);/q-1;;+1.
What are the key properties of sodium;hexacosane-1,15-dione;2-hydroxypropanoic acid?
sodium;hexacosane-1,15-dione;2-hydroxypropanoic acid has a molecular weight of 506.74 g/mol, XLogP of 5.11, 25 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hexacosane-1,15-dione;2-hydroxypropanoic acid is sourced from PubChem (CID 158179904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).