ethyl 2-acetyl-5-(dimethylamino)pentanoate

C11H20NO3+ — CID 123843751

IUPACethyl 2-acetyl-5-(dimethylamino)pentanoate
SMILES[CH2+]C(=O)C(CCCN(C)C)C(=O)OCC
InChIInChI=1S/C11H20NO3/c1-5-15-11(14)10(9(2)13)7-6-8-12(3)4/h10H,2,5-8H2,1,3-4H3/q+1
InChIKeyGEMZVMBXLPBKCS-UHFFFAOYSA-N
MW214.28 g/mol
LogP0.91
Rot. Bonds7

About ethyl 2-acetyl-5-(dimethylamino)pentanoate

ethyl 2-acetyl-5-(dimethylamino)pentanoate (PubChem CID 123843751) has the molecular formula C11H20NO3+ and a molecular weight of 214.28 g/mol. Its IUPAC name is ethyl 2-acetyl-5-(dimethylamino)pentanoate.

Molecular Properties

Compound Nameethyl 2-acetyl-5-(dimethylamino)pentanoate
PubChem CID123843751
Molecular FormulaC11H20NO3+
Molecular Weight214.28 g/mol
Exact Mass214.14
IUPAC Nameethyl 2-acetyl-5-(dimethylamino)pentanoate
SMILES[CH2+]C(=O)C(CCCN(C)C)C(=O)OCC
InChIInChI=1S/C11H20NO3/c1-5-15-11(14)10(9(2)13)7-6-8-12(3)4/h10H,2,5-8H2,1,3-4H3/q+1
InChIKeyGEMZVMBXLPBKCS-UHFFFAOYSA-N
XLogP0.91
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.28
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-amino-5-(dimethylamino)pentanoate
CID 114525469
ethyl (2S)-2,6-bis(dimethylamino)hexanoate
CID 22213734
CID 174952919
CID 174952919
diethyl 2-[3-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propyl]propanedioate
CID 136571931
ethyl 2-carbamoylhexanoate
CID 13444608
bis(octadeca-9,12-dienyl) 2-[3-(dimethylamino)propyl]propanedioate
CID 76830266
1-O-dodecyl 3-O-[(9Z,12Z)-octadeca-9,12-dienyl] 2-[3-(dimethylamino)propyl]propanedioate
CID 134388273
1-O-octadeca-9,12-dienyl 3-O-octadecyl 2-[3-(dimethylamino)propyl]propanedioate
CID 91201587
ethane;ethyl 2-acetylhexanoate
CID 90770730
tetraethyl (E)-dec-5-ene-1,1,10,10-tetracarboxylate
CID 135011026
ethyl 2-[3-(dimethylamino)propyl-ethylamino]butanoate
CID 102994723
diethyl 2-(12-trimethylsilyldodecyl)propanedioate
CID 86200825

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-5-(dimethylamino)pentanoate?
The IUPAC name of ethyl 2-acetyl-5-(dimethylamino)pentanoate (CID 123843751) is ethyl 2-acetyl-5-(dimethylamino)pentanoate.
What is the SMILES notation for ethyl 2-acetyl-5-(dimethylamino)pentanoate?
The canonical SMILES for ethyl 2-acetyl-5-(dimethylamino)pentanoate is [CH2+]C(=O)C(CCCN(C)C)C(=O)OCC.
What is the InChIKey of ethyl 2-acetyl-5-(dimethylamino)pentanoate?
The InChIKey is GEMZVMBXLPBKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20NO3/c1-5-15-11(14)10(9(2)13)7-6-8-12(3)4/h10H,2,5-8H2,1,3-4H3/q+1.
What are the key properties of ethyl 2-acetyl-5-(dimethylamino)pentanoate?
ethyl 2-acetyl-5-(dimethylamino)pentanoate has a molecular weight of 214.28 g/mol, XLogP of 0.91, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-5-(dimethylamino)pentanoate is sourced from PubChem (CID 123843751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).