2-(dimethylamino)propanoic acid;dodecanamide;propyl acetate

C22H46N2O5 — CID 157231037

IUPAC2-(dimethylamino)propanoic acid;dodecanamide;propyl acetate
SMILESCC(C(=O)O)N(C)C.CCCCCCCCCCCC(N)=O.CCCOC(C)=O
InChIInChI=1S/C12H25NO.C5H11NO2.C5H10O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;1-4(5(7)8)6(2)3;1-3-4-7-5(2)6/h2-11H2,1H3,(H2,13,14);4H,1-3H3,(H,7,8);3-4H2,1-2H3
InChIKeyAUCIGKNGAUWWDT-UHFFFAOYSA-N
MW418.62 g/mol
LogP4.37
Rot. Bonds14

About 2-(dimethylamino)propanoic acid;dodecanamide;propyl acetate

2-(dimethylamino)propanoic acid;dodecanamide;propyl acetate (PubChem CID 157231037) has the molecular formula C22H46N2O5 and a molecular weight of 418.62 g/mol. Its IUPAC name is 2-(dimethylamino)propanoic acid;dodecanamide;propyl acetate.

Molecular Properties

Compound Name2-(dimethylamino)propanoic acid;dodecanamide;propyl acetate
PubChem CID157231037
Molecular FormulaC22H46N2O5
Molecular Weight418.62 g/mol
Exact Mass418.34
IUPAC Name2-(dimethylamino)propanoic acid;dodecanamide;propyl acetate
SMILESCC(C(=O)O)N(C)C.CCCCCCCCCCCC(N)=O.CCCOC(C)=O
InChIInChI=1S/C12H25NO.C5H11NO2.C5H10O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;1-4(5(7)8)6(2)3;1-3-4-7-5(2)6/h2-11H2,1H3,(H2,13,14);4H,1-3H3,(H,7,8);3-4H2,1-2H3
InChIKeyAUCIGKNGAUWWDT-UHFFFAOYSA-N
XLogP4.37
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.62
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

octane;propyl acetate
CID 174786724
sodium;acetic acid;dodecanamide;hydride
CID 175410375
octadecanamide;bis(propan-2-ol)
CID 90014672
N-methylmethanamine;octadecanamide;propyl 2-hydroxypropanoate
CID 87453878
tetradecanamide
CID 175692014
nonacosanamide
CID 21105912
tetrapentacontanamide
CID 139682680
icosanoic acid;octadecyl acetate
CID 160822972
2-(dimethylamino)icosanoic acid;2-(dimethylamino)propanoic acid
CID 174688872
2-(dimethylamino)docosan-3-one
CID 174986692
sodium;octanamide;propanoate
CID 158225803
acetic acid;octyl acetate
CID 87556300

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)propanoic acid;dodecanamide;propyl acetate?
The IUPAC name of 2-(dimethylamino)propanoic acid;dodecanamide;propyl acetate (CID 157231037) is 2-(dimethylamino)propanoic acid;dodecanamide;propyl acetate.
What is the SMILES notation for 2-(dimethylamino)propanoic acid;dodecanamide;propyl acetate?
The canonical SMILES for 2-(dimethylamino)propanoic acid;dodecanamide;propyl acetate is CC(C(=O)O)N(C)C.CCCCCCCCCCCC(N)=O.CCCOC(C)=O.
What is the InChIKey of 2-(dimethylamino)propanoic acid;dodecanamide;propyl acetate?
The InChIKey is AUCIGKNGAUWWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO.C5H11NO2.C5H10O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;1-4(5(7)8)6(2)3;1-3-4-7-5(2)6/h2-11H2,1H3,(H2,13,14);4H,1-3H3,(H,7,8);3-4H2,1-2H3.
What are the key properties of 2-(dimethylamino)propanoic acid;dodecanamide;propyl acetate?
2-(dimethylamino)propanoic acid;dodecanamide;propyl acetate has a molecular weight of 418.62 g/mol, XLogP of 4.37, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)propanoic acid;dodecanamide;propyl acetate is sourced from PubChem (CID 157231037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).