hexyl 2-(diethylamino)-2-oxoacetate

C12H23NO3 — CID 3042716

IUPAChexyl 2-(diethylamino)-2-oxoacetate
SMILESCCCCCCOC(=O)C(=O)N(CC)CC
InChIInChI=1S/C12H23NO3/c1-4-7-8-9-10-16-12(15)11(14)13(5-2)6-3/h4-10H2,1-3H3
InChIKeyMHDYJJCYEVKSPT-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.98
Rot. Bonds7

About hexyl 2-(diethylamino)-2-oxoacetate

hexyl 2-(diethylamino)-2-oxoacetate (PubChem CID 3042716) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is hexyl 2-(diethylamino)-2-oxoacetate.

Molecular Properties

Compound Namehexyl 2-(diethylamino)-2-oxoacetate
PubChem CID3042716
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Namehexyl 2-(diethylamino)-2-oxoacetate
SMILESCCCCCCOC(=O)C(=O)N(CC)CC
InChIInChI=1S/C12H23NO3/c1-4-7-8-9-10-16-12(15)11(14)13(5-2)6-3/h4-10H2,1-3H3
InChIKeyMHDYJJCYEVKSPT-UHFFFAOYSA-N
XLogP1.98
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
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'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

Ethyl N,N-diethyloxamate
CID 138489
Acetic acid, (diethylamino)oxo-, heptyl ester
CID 3042717
Acetic acid, (diethylamino)oxo-, octyl ester
CID 3042718
Acetic acid, (diethylamino)oxo-, nonyl ester
CID 3042719
Ethyl 2-oxo-2-(n,n-dipropylamino)acetate
CID 300609
Glycine, N-methyl-N-methoxycarbonyl-, hexyl ester
CID 91703030
Glycine, N-methyl-N-ethoxycarbonyl-, hexyl ester
CID 91709590
Sarcosylsarcosine, N-ethoxycarbonyl-, hexyl ester
CID 91709611
Glycine, N-methyl-n-propoxycarbonyl-, hexyl ester
CID 91714217
Glycine, N-methyl-n-butoxycarbonyl-, hexyl ester
CID 91718495
2-Hexyloxy-N,N-dipropylacetamide
CID 538351
N-acetylsarcosine dodecyl ester
CID 129846675

Frequently Asked Questions

What is the IUPAC name of hexyl 2-(diethylamino)-2-oxoacetate?
The IUPAC name of hexyl 2-(diethylamino)-2-oxoacetate (CID 3042716) is hexyl 2-(diethylamino)-2-oxoacetate.
What is the SMILES notation for hexyl 2-(diethylamino)-2-oxoacetate?
The canonical SMILES for hexyl 2-(diethylamino)-2-oxoacetate is CCCCCCOC(=O)C(=O)N(CC)CC.
What is the InChIKey of hexyl 2-(diethylamino)-2-oxoacetate?
The InChIKey is MHDYJJCYEVKSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-4-7-8-9-10-16-12(15)11(14)13(5-2)6-3/h4-10H2,1-3H3.
What are the key properties of hexyl 2-(diethylamino)-2-oxoacetate?
hexyl 2-(diethylamino)-2-oxoacetate has a molecular weight of 229.32 g/mol, XLogP of 1.98, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-(diethylamino)-2-oxoacetate is sourced from PubChem (CID 3042716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).