heptyl 2-(diethylamino)-2-oxoacetate

C13H25NO3 — CID 3042717

IUPACheptyl 2-(diethylamino)-2-oxoacetate
SMILESCCCCCCCOC(=O)C(=O)N(CC)CC
InChIInChI=1S/C13H25NO3/c1-4-7-8-9-10-11-17-13(16)12(15)14(5-2)6-3/h4-11H2,1-3H3
InChIKeyCSBKKQVPRRRVQQ-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.37
Rot. Bonds8

About heptyl 2-(diethylamino)-2-oxoacetate

heptyl 2-(diethylamino)-2-oxoacetate (PubChem CID 3042717) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is heptyl 2-(diethylamino)-2-oxoacetate.

Molecular Properties

Compound Nameheptyl 2-(diethylamino)-2-oxoacetate
PubChem CID3042717
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Nameheptyl 2-(diethylamino)-2-oxoacetate
SMILESCCCCCCCOC(=O)C(=O)N(CC)CC
InChIInChI=1S/C13H25NO3/c1-4-7-8-9-10-11-17-13(16)12(15)14(5-2)6-3/h4-11H2,1-3H3
InChIKeyCSBKKQVPRRRVQQ-UHFFFAOYSA-N
XLogP2.37
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.37
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-, octyl ester
CID 3042718
Acetic acid, (diethylamino)oxo-, nonyl ester
CID 3042719
Heptyl diethylaminoacetate
CID 129820516
Sarcosine, N-isobutyryl-, heptyl ester
CID 91692178
Glycine, N-methyl-N-methoxycarbonyl-, undecyl ester
CID 91703018
Glycine, N-methyl-N-methoxycarbonyl-, heptyl ester
CID 91703031
Glycine, N-methyl-N-methoxycarbonyl-, octyl ester
CID 91703032
Glycine, N-methyl-N-methoxycarbonyl-, nonyl ester
CID 91703033
Glycine, N-methyl-N-methoxycarbonyl-, decyl ester
CID 91703034
Glycine, N-methyl-N-ethoxycarbonyl-, heptyl ester
CID 91709591
Glycine, N-methyl-N-ethoxycarbonyl-, octyl ester
CID 91709596

Frequently Asked Questions

What is the IUPAC name of heptyl 2-(diethylamino)-2-oxoacetate?
The IUPAC name of heptyl 2-(diethylamino)-2-oxoacetate (CID 3042717) is heptyl 2-(diethylamino)-2-oxoacetate.
What is the SMILES notation for heptyl 2-(diethylamino)-2-oxoacetate?
The canonical SMILES for heptyl 2-(diethylamino)-2-oxoacetate is CCCCCCCOC(=O)C(=O)N(CC)CC.
What is the InChIKey of heptyl 2-(diethylamino)-2-oxoacetate?
The InChIKey is CSBKKQVPRRRVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-4-7-8-9-10-11-17-13(16)12(15)14(5-2)6-3/h4-11H2,1-3H3.
What are the key properties of heptyl 2-(diethylamino)-2-oxoacetate?
heptyl 2-(diethylamino)-2-oxoacetate has a molecular weight of 243.35 g/mol, XLogP of 2.37, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-(diethylamino)-2-oxoacetate is sourced from PubChem (CID 3042717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).