2-hydroxy-3-oxotetradecanoate;trimethylazanium

C17H35NO4 — CID 141062902

IUPAC2-hydroxy-3-oxotetradecanoate;trimethylazanium
SMILESCCCCCCCCCCCC(=O)C(O)C(=O)[O-].C[NH+](C)C
InChIInChI=1S/C14H26O4.C3H9N/c1-2-3-4-5-6-7-8-9-10-11-12(15)13(16)14(17)18;1-4(2)3/h13,16H,2-11H2,1H3,(H,17,18);1-3H3
InChIKeyVPKKGIIYZRGOHP-UHFFFAOYSA-N
MW317.47 g/mol
LogP0.35
Rot. Bonds12

About 2-hydroxy-3-oxotetradecanoate;trimethylazanium

2-hydroxy-3-oxotetradecanoate;trimethylazanium (PubChem CID 141062902) has the molecular formula C17H35NO4 and a molecular weight of 317.47 g/mol. Its IUPAC name is 2-hydroxy-3-oxotetradecanoate;trimethylazanium.

Molecular Properties

Compound Name2-hydroxy-3-oxotetradecanoate;trimethylazanium
PubChem CID141062902
Molecular FormulaC17H35NO4
Molecular Weight317.47 g/mol
Exact Mass317.26
IUPAC Name2-hydroxy-3-oxotetradecanoate;trimethylazanium
SMILESCCCCCCCCCCCC(=O)C(O)C(=O)[O-].C[NH+](C)C
InChIInChI=1S/C14H26O4.C3H9N/c1-2-3-4-5-6-7-8-9-10-11-12(15)13(16)14(17)18;1-4(2)3/h13,16H,2-11H2,1H3,(H,17,18);1-3H3
InChIKeyVPKKGIIYZRGOHP-UHFFFAOYSA-N
XLogP0.35
TPSA81.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.47
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-hydroxy-3-oxooctadecanoic acid
CID 21118454
2-hydroxyicosan-3-one
CID 57023276
25-methylnonatetracontane-24,26-dione
CID 173069947
2-methylhexadecan-3-one
CID 58030381
(9S)-9-hydroxyhexadecan-8-one
CID 97045447
3-hydroxy-2,2-dimethylundecan-4-one
CID 103456168
15-hydroxyoctacosan-14-one
CID 11270216
(9R)-9-hydroxyhexadecan-8-one
CID 97045448
sodium;hydride;2-hydroxytetradecan-3-one
CID 173221768
(11S)-11-hydroxyicosan-10-one
CID 98053519
bis(octadecanoate);platinum(2+)
CID 87233709
CID 23623890
CID 23623890

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-oxotetradecanoate;trimethylazanium?
The IUPAC name of 2-hydroxy-3-oxotetradecanoate;trimethylazanium (CID 141062902) is 2-hydroxy-3-oxotetradecanoate;trimethylazanium.
What is the SMILES notation for 2-hydroxy-3-oxotetradecanoate;trimethylazanium?
The canonical SMILES for 2-hydroxy-3-oxotetradecanoate;trimethylazanium is CCCCCCCCCCCC(=O)C(O)C(=O)[O-].C[NH+](C)C.
What is the InChIKey of 2-hydroxy-3-oxotetradecanoate;trimethylazanium?
The InChIKey is VPKKGIIYZRGOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4.C3H9N/c1-2-3-4-5-6-7-8-9-10-11-12(15)13(16)14(17)18;1-4(2)3/h13,16H,2-11H2,1H3,(H,17,18);1-3H3.
What are the key properties of 2-hydroxy-3-oxotetradecanoate;trimethylazanium?
2-hydroxy-3-oxotetradecanoate;trimethylazanium has a molecular weight of 317.47 g/mol, XLogP of 0.35, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-oxotetradecanoate;trimethylazanium is sourced from PubChem (CID 141062902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).