dodecyl (2S)-2-(dimethylamino)propanoate

C17H35NO2 — CID 21149977

IUPACdodecyl (2S)-2-(dimethylamino)propanoate
SMILESCCCCCCCCCCCCOC(=O)[C@H](C)N(C)C
InChIInChI=1S/C17H35NO2/c1-5-6-7-8-9-10-11-12-13-14-15-20-17(19)16(2)18(3)4/h16H,5-15H2,1-4H3/t16-/m0/s1
InChIKeyHSMMSDWNEJLVRY-INIZCTEOSA-N
MW285.47 g/mol
LogP4.40
Rot. Bonds13

About dodecyl (2S)-2-(dimethylamino)propanoate

dodecyl (2S)-2-(dimethylamino)propanoate (PubChem CID 21149977) has the molecular formula C17H35NO2 and a molecular weight of 285.47 g/mol. Its IUPAC name is dodecyl (2S)-2-(dimethylamino)propanoate.

Molecular Properties

Compound Namedodecyl (2S)-2-(dimethylamino)propanoate
PubChem CID21149977
Molecular FormulaC17H35NO2
Molecular Weight285.47 g/mol
Exact Mass285.27
IUPAC Namedodecyl (2S)-2-(dimethylamino)propanoate
SMILESCCCCCCCCCCCCOC(=O)[C@H](C)N(C)C
InChIInChI=1S/C17H35NO2/c1-5-6-7-8-9-10-11-12-13-14-15-20-17(19)16(2)18(3)4/h16H,5-15H2,1-4H3/t16-/m0/s1
InChIKeyHSMMSDWNEJLVRY-INIZCTEOSA-N
XLogP4.40
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.47
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dodecyl (2S)-2-(dimethylamino)propanoate?
The IUPAC name of dodecyl (2S)-2-(dimethylamino)propanoate (CID 21149977) is dodecyl (2S)-2-(dimethylamino)propanoate.
What is the SMILES notation for dodecyl (2S)-2-(dimethylamino)propanoate?
The canonical SMILES for dodecyl (2S)-2-(dimethylamino)propanoate is CCCCCCCCCCCCOC(=O)[C@H](C)N(C)C.
What is the InChIKey of dodecyl (2S)-2-(dimethylamino)propanoate?
The InChIKey is HSMMSDWNEJLVRY-INIZCTEOSA-N. The full InChI is InChI=1S/C17H35NO2/c1-5-6-7-8-9-10-11-12-13-14-15-20-17(19)16(2)18(3)4/h16H,5-15H2,1-4H3/t16-/m0/s1.
What are the key properties of dodecyl (2S)-2-(dimethylamino)propanoate?
dodecyl (2S)-2-(dimethylamino)propanoate has a molecular weight of 285.47 g/mol, XLogP of 4.40, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl (2S)-2-(dimethylamino)propanoate is sourced from PubChem (CID 21149977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).