ethyl 4-[5-[(6-ethoxy-5-methyl-6-oxohexan-3-ylidene)amino]pentylimino]-2-methylhexanoate

C23H42N2O4 — CID 54554622

IUPACethyl 4-[5-[(6-ethoxy-5-methyl-6-oxohexan-3-ylidene)amino]pentylimino]-2-methylhexanoate
SMILESCCOC(=O)C(C)C/C(CC)=N/CCCCC/N=C(\CC)CC(C)C(=O)OCC
InChIInChI=1S/C23H42N2O4/c1-7-20(16-18(5)22(26)28-9-3)24-14-12-11-13-15-25-21(8-2)17-19(6)23(27)29-10-4/h18-19H,7-17H2,1-6H3/b24-20+,25-21+
InChIKeyZMHMBNSTKWUKKY-CTWPWMDCSA-N
MW410.60 g/mol
LogP5.04
Rot. Bonds16

About ethyl 4-[5-[(6-ethoxy-5-methyl-6-oxohexan-3-ylidene)amino]pentylimino]-2-methylhexanoate

ethyl 4-[5-[(6-ethoxy-5-methyl-6-oxohexan-3-ylidene)amino]pentylimino]-2-methylhexanoate (PubChem CID 54554622) has the molecular formula C23H42N2O4 and a molecular weight of 410.60 g/mol. Its IUPAC name is ethyl 4-[5-[(6-ethoxy-5-methyl-6-oxohexan-3-ylidene)amino]pentylimino]-2-methylhexanoate.

Molecular Properties

Compound Nameethyl 4-[5-[(6-ethoxy-5-methyl-6-oxohexan-3-ylidene)amino]pentylimino]-2-methylhexanoate
PubChem CID54554622
Molecular FormulaC23H42N2O4
Molecular Weight410.60 g/mol
Exact Mass410.31
IUPAC Nameethyl 4-[5-[(6-ethoxy-5-methyl-6-oxohexan-3-ylidene)amino]pentylimino]-2-methylhexanoate
SMILESCCOC(=O)C(C)C/C(CC)=N/CCCCC/N=C(\CC)CC(C)C(=O)OCC
InChIInChI=1S/C23H42N2O4/c1-7-20(16-18(5)22(26)28-9-3)24-14-12-11-13-15-25-21(8-2)17-19(6)23(27)29-10-4/h18-19H,7-17H2,1-6H3/b24-20+,25-21+
InChIKeyZMHMBNSTKWUKKY-CTWPWMDCSA-N
XLogP5.04
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.60
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(6-ethoxy-5-methyl-6-oxohexan-3-ylidene)amino]pentylimino]-2-methylhexanoate?
The IUPAC name of ethyl 4-[5-[(6-ethoxy-5-methyl-6-oxohexan-3-ylidene)amino]pentylimino]-2-methylhexanoate (CID 54554622) is ethyl 4-[5-[(6-ethoxy-5-methyl-6-oxohexan-3-ylidene)amino]pentylimino]-2-methylhexanoate.
What is the SMILES notation for ethyl 4-[5-[(6-ethoxy-5-methyl-6-oxohexan-3-ylidene)amino]pentylimino]-2-methylhexanoate?
The canonical SMILES for ethyl 4-[5-[(6-ethoxy-5-methyl-6-oxohexan-3-ylidene)amino]pentylimino]-2-methylhexanoate is CCOC(=O)C(C)C/C(CC)=N/CCCCC/N=C(\CC)CC(C)C(=O)OCC.
What is the InChIKey of ethyl 4-[5-[(6-ethoxy-5-methyl-6-oxohexan-3-ylidene)amino]pentylimino]-2-methylhexanoate?
The InChIKey is ZMHMBNSTKWUKKY-CTWPWMDCSA-N. The full InChI is InChI=1S/C23H42N2O4/c1-7-20(16-18(5)22(26)28-9-3)24-14-12-11-13-15-25-21(8-2)17-19(6)23(27)29-10-4/h18-19H,7-17H2,1-6H3/b24-20+,25-21+.
What are the key properties of ethyl 4-[5-[(6-ethoxy-5-methyl-6-oxohexan-3-ylidene)amino]pentylimino]-2-methylhexanoate?
ethyl 4-[5-[(6-ethoxy-5-methyl-6-oxohexan-3-ylidene)amino]pentylimino]-2-methylhexanoate has a molecular weight of 410.60 g/mol, XLogP of 5.04, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[(6-ethoxy-5-methyl-6-oxohexan-3-ylidene)amino]pentylimino]-2-methylhexanoate is sourced from PubChem (CID 54554622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).