octyl 2-(diethylamino)-2-oxoacetate

C14H27NO3 — CID 3042718

IUPACoctyl 2-(diethylamino)-2-oxoacetate
SMILESCCCCCCCCOC(=O)C(=O)N(CC)CC
InChIInChI=1S/C14H27NO3/c1-4-7-8-9-10-11-12-18-14(17)13(16)15(5-2)6-3/h4-12H2,1-3H3
InChIKeyXJSRRFWDVFYAIG-UHFFFAOYSA-N
MW257.37 g/mol
LogP2.76
Rot. Bonds9

About octyl 2-(diethylamino)-2-oxoacetate

octyl 2-(diethylamino)-2-oxoacetate (PubChem CID 3042718) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is octyl 2-(diethylamino)-2-oxoacetate.

Molecular Properties

Compound Nameoctyl 2-(diethylamino)-2-oxoacetate
PubChem CID3042718
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Nameoctyl 2-(diethylamino)-2-oxoacetate
SMILESCCCCCCCCOC(=O)C(=O)N(CC)CC
InChIInChI=1S/C14H27NO3/c1-4-7-8-9-10-11-12-18-14(17)13(16)15(5-2)6-3/h4-12H2,1-3H3
InChIKeyXJSRRFWDVFYAIG-UHFFFAOYSA-N
XLogP2.76
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 52.76
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

Hexyl 2-(diethylamino)-2-oxoacetate
CID 3042716
Acetic acid, (diethylamino)oxo-, heptyl ester
CID 3042717
Acetic acid, (diethylamino)oxo-, nonyl ester
CID 3042719
Sarcosine, N-trifluoroacetyl-, dodecyl ester
CID 91716825
Sarcosine, N-isobutyryl-, heptyl ester
CID 91692178
Glycine, N-methyl-N-methoxycarbonyl-, undecyl ester
CID 91703018
Glycine, N-methyl-N-methoxycarbonyl-, pentadecyl ester
CID 91703019
Glycine, N-methyl-N-methoxycarbonyl-, tetradecyl ester
CID 91703020
Glycine, N-methyl-N-methoxycarbonyl-, hexadecyl ester
CID 91703021
Glycine, N-methyl-N-methoxycarbonyl-, heptadecyl ester
CID 91703022
Glycine, N-methyl-N-methoxycarbonyl-, octadecyl ester
CID 91703023
Glycine, N-methyl-N-methoxycarbonyl-, heptyl ester
CID 91703031

Frequently Asked Questions

What is the IUPAC name of octyl 2-(diethylamino)-2-oxoacetate?
The IUPAC name of octyl 2-(diethylamino)-2-oxoacetate (CID 3042718) is octyl 2-(diethylamino)-2-oxoacetate.
What is the SMILES notation for octyl 2-(diethylamino)-2-oxoacetate?
The canonical SMILES for octyl 2-(diethylamino)-2-oxoacetate is CCCCCCCCOC(=O)C(=O)N(CC)CC.
What is the InChIKey of octyl 2-(diethylamino)-2-oxoacetate?
The InChIKey is XJSRRFWDVFYAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3/c1-4-7-8-9-10-11-12-18-14(17)13(16)15(5-2)6-3/h4-12H2,1-3H3.
What are the key properties of octyl 2-(diethylamino)-2-oxoacetate?
octyl 2-(diethylamino)-2-oxoacetate has a molecular weight of 257.37 g/mol, XLogP of 2.76, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-(diethylamino)-2-oxoacetate is sourced from PubChem (CID 3042718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).