ethyl 2-[ethyl(hexanoyl)amino]acetate

C12H23NO3 — CID 61022826

IUPACethyl 2-[ethyl(hexanoyl)amino]acetate
SMILESCCCCCC(=O)N(CC)CC(=O)OCC
InChIInChI=1S/C12H23NO3/c1-4-7-8-9-11(14)13(5-2)10-12(15)16-6-3/h4-10H2,1-3H3
InChIKeyXSPKKEFJOXDMFP-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.98
Rot. Bonds8

About ethyl 2-[ethyl(hexanoyl)amino]acetate

ethyl 2-[ethyl(hexanoyl)amino]acetate (PubChem CID 61022826) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is ethyl 2-[ethyl(hexanoyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[ethyl(hexanoyl)amino]acetate
PubChem CID61022826
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Nameethyl 2-[ethyl(hexanoyl)amino]acetate
SMILESCCCCCC(=O)N(CC)CC(=O)OCC
InChIInChI=1S/C12H23NO3/c1-4-7-8-9-11(14)13(5-2)10-12(15)16-6-3/h4-10H2,1-3H3
InChIKeyXSPKKEFJOXDMFP-UHFFFAOYSA-N
XLogP1.98
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.98
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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Related Compounds

ethyl 2-[ethyl(5-hydroxypentanoyl)amino]acetate
CID 107860351
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CID 143996963
2-[ethyl(hexadecanoyl)amino]acetic acid
CID 86170642
2-[ethyl(pentadecanoyl)amino]acetic acid
CID 139609701
ethyl 2-[benzyl(hexanoyl)amino]acetate
CID 78978694
ethyl 2-[ethyl(4-methylpentanoyl)amino]acetate
CID 61012376
2-(2-butoxyethoxy)ethyl 2-[[2-[2-(2-butoxyethoxy)ethoxy]-2-oxoethyl]-hexadecanoylamino]acetate
CID 616142
N,N-diethyloctadecanamide;propan-1-amine;hydrobromide
CID 174816877
ethyl 4-[ethyl-(2-methoxy-2-oxoethyl)amino]-4-oxobutanoate
CID 54979582
N-(2-amino-2-hydroxyiminoethyl)-N-ethylnonanamide
CID 77069069
ethyl hexanoate;mercury
CID 174624991
ethyl hexanoate;tungsten
CID 175314088

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[ethyl(hexanoyl)amino]acetate?
The IUPAC name of ethyl 2-[ethyl(hexanoyl)amino]acetate (CID 61022826) is ethyl 2-[ethyl(hexanoyl)amino]acetate.
What is the SMILES notation for ethyl 2-[ethyl(hexanoyl)amino]acetate?
The canonical SMILES for ethyl 2-[ethyl(hexanoyl)amino]acetate is CCCCCC(=O)N(CC)CC(=O)OCC.
What is the InChIKey of ethyl 2-[ethyl(hexanoyl)amino]acetate?
The InChIKey is XSPKKEFJOXDMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-4-7-8-9-11(14)13(5-2)10-12(15)16-6-3/h4-10H2,1-3H3.
What are the key properties of ethyl 2-[ethyl(hexanoyl)amino]acetate?
ethyl 2-[ethyl(hexanoyl)amino]acetate has a molecular weight of 229.32 g/mol, XLogP of 1.98, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[ethyl(hexanoyl)amino]acetate is sourced from PubChem (CID 61022826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).