2-ethylhexyl 2-acetyl-4-ethyloctanimidate

C20H39NO2 — CID 137442696

IUPAC2-ethylhexyl 2-acetyl-4-ethyloctanimidate
SMILES[H]/N=C(\OCC(CC)CCCC)C(CC(CC)CCCC)C(C)=O
InChIInChI=1S/C20H39NO2/c1-6-10-12-17(8-3)14-19(16(5)22)20(21)23-15-18(9-4)13-11-7-2/h17-19,21H,6-15H2,1-5H3/b21-20-
InChIKeyYZTPZWMBBKQTKQ-MRCUWXFGSA-N
MW325.54 g/mol
LogP6.01
Rot. Bonds14

About 2-ethylhexyl 2-acetyl-4-ethyloctanimidate

2-ethylhexyl 2-acetyl-4-ethyloctanimidate (PubChem CID 137442696) has the molecular formula C20H39NO2 and a molecular weight of 325.54 g/mol. Its IUPAC name is 2-ethylhexyl 2-acetyl-4-ethyloctanimidate.

Molecular Properties

Compound Name2-ethylhexyl 2-acetyl-4-ethyloctanimidate
PubChem CID137442696
Molecular FormulaC20H39NO2
Molecular Weight325.54 g/mol
Exact Mass325.30
IUPAC Name2-ethylhexyl 2-acetyl-4-ethyloctanimidate
SMILES[H]/N=C(\OCC(CC)CCCC)C(CC(CC)CCCC)C(C)=O
InChIInChI=1S/C20H39NO2/c1-6-10-12-17(8-3)14-19(16(5)22)20(21)23-15-18(9-4)13-11-7-2/h17-19,21H,6-15H2,1-5H3/b21-20-
InChIKeyYZTPZWMBBKQTKQ-MRCUWXFGSA-N
XLogP6.01
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.54
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 2-acetyl-4-ethyloctanimidate?
The IUPAC name of 2-ethylhexyl 2-acetyl-4-ethyloctanimidate (CID 137442696) is 2-ethylhexyl 2-acetyl-4-ethyloctanimidate.
What is the SMILES notation for 2-ethylhexyl 2-acetyl-4-ethyloctanimidate?
The canonical SMILES for 2-ethylhexyl 2-acetyl-4-ethyloctanimidate is [H]/N=C(\OCC(CC)CCCC)C(CC(CC)CCCC)C(C)=O.
What is the InChIKey of 2-ethylhexyl 2-acetyl-4-ethyloctanimidate?
The InChIKey is YZTPZWMBBKQTKQ-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H39NO2/c1-6-10-12-17(8-3)14-19(16(5)22)20(21)23-15-18(9-4)13-11-7-2/h17-19,21H,6-15H2,1-5H3/b21-20-.
What are the key properties of 2-ethylhexyl 2-acetyl-4-ethyloctanimidate?
2-ethylhexyl 2-acetyl-4-ethyloctanimidate has a molecular weight of 325.54 g/mol, XLogP of 6.01, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 2-acetyl-4-ethyloctanimidate is sourced from PubChem (CID 137442696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).