ethyl 2-[5-(2-ethoxycarbonylhexylideneamino)pentyliminomethyl]hexanoate

C23H42N2O4 — CID 88610216

IUPACethyl 2-[5-(2-ethoxycarbonylhexylideneamino)pentyliminomethyl]hexanoate
SMILESCCCCC(/C=N/CCCCC/N=C/C(CCCC)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C23H42N2O4/c1-5-9-14-20(22(26)28-7-3)18-24-16-12-11-13-17-25-19-21(15-10-6-2)23(27)29-8-4/h18-21H,5-17H2,1-4H3/b24-18+,25-19+
InChIKeyOWVIBDZHXAMNKL-SIHVKLMXSA-N
MW410.60 g/mol
LogP5.04
Rot. Bonds18

About ethyl 2-[5-(2-ethoxycarbonylhexylideneamino)pentyliminomethyl]hexanoate

ethyl 2-[5-(2-ethoxycarbonylhexylideneamino)pentyliminomethyl]hexanoate (PubChem CID 88610216) has the molecular formula C23H42N2O4 and a molecular weight of 410.60 g/mol. Its IUPAC name is ethyl 2-[5-(2-ethoxycarbonylhexylideneamino)pentyliminomethyl]hexanoate.

Molecular Properties

Compound Nameethyl 2-[5-(2-ethoxycarbonylhexylideneamino)pentyliminomethyl]hexanoate
PubChem CID88610216
Molecular FormulaC23H42N2O4
Molecular Weight410.60 g/mol
Exact Mass410.31
IUPAC Nameethyl 2-[5-(2-ethoxycarbonylhexylideneamino)pentyliminomethyl]hexanoate
SMILESCCCCC(/C=N/CCCCC/N=C/C(CCCC)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C23H42N2O4/c1-5-9-14-20(22(26)28-7-3)18-24-16-12-11-13-17-25-19-21(15-10-6-2)23(27)29-8-4/h18-21H,5-17H2,1-4H3/b24-18+,25-19+
InChIKeyOWVIBDZHXAMNKL-SIHVKLMXSA-N
XLogP5.04
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
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 2-[5-(2-ethoxycarbonylhexylideneamino)pentyliminomethyl]hexanoate?
The IUPAC name of ethyl 2-[5-(2-ethoxycarbonylhexylideneamino)pentyliminomethyl]hexanoate (CID 88610216) is ethyl 2-[5-(2-ethoxycarbonylhexylideneamino)pentyliminomethyl]hexanoate.
What is the SMILES notation for ethyl 2-[5-(2-ethoxycarbonylhexylideneamino)pentyliminomethyl]hexanoate?
The canonical SMILES for ethyl 2-[5-(2-ethoxycarbonylhexylideneamino)pentyliminomethyl]hexanoate is CCCCC(/C=N/CCCCC/N=C/C(CCCC)C(=O)OCC)C(=O)OCC.
What is the InChIKey of ethyl 2-[5-(2-ethoxycarbonylhexylideneamino)pentyliminomethyl]hexanoate?
The InChIKey is OWVIBDZHXAMNKL-SIHVKLMXSA-N. The full InChI is InChI=1S/C23H42N2O4/c1-5-9-14-20(22(26)28-7-3)18-24-16-12-11-13-17-25-19-21(15-10-6-2)23(27)29-8-4/h18-21H,5-17H2,1-4H3/b24-18+,25-19+.
What are the key properties of ethyl 2-[5-(2-ethoxycarbonylhexylideneamino)pentyliminomethyl]hexanoate?
ethyl 2-[5-(2-ethoxycarbonylhexylideneamino)pentyliminomethyl]hexanoate has a molecular weight of 410.60 g/mol, XLogP of 5.04, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(2-ethoxycarbonylhexylideneamino)pentyliminomethyl]hexanoate is sourced from PubChem (CID 88610216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).