propyl dodecanoate;2-(trimethylazaniumyl)acetate

C20H41NO4 — CID 23093438

IUPACpropyl dodecanoate;2-(trimethylazaniumyl)acetate
SMILESCCCCCCCCCCCC(=O)OCCC.C[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C15H30O2.C5H11NO2/c1-3-5-6-7-8-9-10-11-12-13-15(16)17-14-4-2;1-6(2,3)4-5(7)8/h3-14H2,1-2H3;4H2,1-3H3
InChIKeyHWIOERKKUMRCEW-UHFFFAOYSA-N
MW359.55 g/mol
LogP3.30
Rot. Bonds14

About propyl dodecanoate;2-(trimethylazaniumyl)acetate

propyl dodecanoate;2-(trimethylazaniumyl)acetate (PubChem CID 23093438) has the molecular formula C20H41NO4 and a molecular weight of 359.55 g/mol. Its IUPAC name is propyl dodecanoate;2-(trimethylazaniumyl)acetate.

Molecular Properties

Compound Namepropyl dodecanoate;2-(trimethylazaniumyl)acetate
PubChem CID23093438
Molecular FormulaC20H41NO4
Molecular Weight359.55 g/mol
Exact Mass359.30
IUPAC Namepropyl dodecanoate;2-(trimethylazaniumyl)acetate
SMILESCCCCCCCCCCCC(=O)OCCC.C[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C15H30O2.C5H11NO2/c1-3-5-6-7-8-9-10-11-12-13-15(16)17-14-4-2;1-6(2,3)4-5(7)8/h3-14H2,1-2H3;4H2,1-3H3
InChIKeyHWIOERKKUMRCEW-UHFFFAOYSA-N
XLogP3.30
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.55
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

propyl docosanoate
CID 3015299
hexadecanoate;2-(trimethylazaniumyl)acetate
CID 22242455
1-O-propyl 10-O-tetradecyl decanedioate
CID 91736271
trimethyl(2-octadecanoyloxyethyl)azanium;hydroiodide
CID 133108690
9-octoxy-9-oxononanoate
CID 57352685
6-octoxy-6-oxohexanoate
CID 22672253
ethane-1,2-diol;propyl octadecanoate
CID 87479973
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
2-henicosanoyloxyethyl henicosanoate
CID 54483902
3-dodecanoyloxypropyl(trimethyl)azanium
CID 11111693
potassium 6-dodecoxy-6-oxohexanoate
CID 102118511
propyl decanoate;undecanoic acid
CID 174913936

Frequently Asked Questions

What is the IUPAC name of propyl dodecanoate;2-(trimethylazaniumyl)acetate?
The IUPAC name of propyl dodecanoate;2-(trimethylazaniumyl)acetate (CID 23093438) is propyl dodecanoate;2-(trimethylazaniumyl)acetate.
What is the SMILES notation for propyl dodecanoate;2-(trimethylazaniumyl)acetate?
The canonical SMILES for propyl dodecanoate;2-(trimethylazaniumyl)acetate is CCCCCCCCCCCC(=O)OCCC.C[N+](C)(C)CC(=O)[O-].
What is the InChIKey of propyl dodecanoate;2-(trimethylazaniumyl)acetate?
The InChIKey is HWIOERKKUMRCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O2.C5H11NO2/c1-3-5-6-7-8-9-10-11-12-13-15(16)17-14-4-2;1-6(2,3)4-5(7)8/h3-14H2,1-2H3;4H2,1-3H3.
What are the key properties of propyl dodecanoate;2-(trimethylazaniumyl)acetate?
propyl dodecanoate;2-(trimethylazaniumyl)acetate has a molecular weight of 359.55 g/mol, XLogP of 3.30, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl dodecanoate;2-(trimethylazaniumyl)acetate is sourced from PubChem (CID 23093438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).