ethyl 2-[8-(2-ethoxycarbonyldodecylideneamino)octyliminomethyl]dodecanoate

C38H72N2O4 — CID 88610209

IUPACethyl 2-[8-(2-ethoxycarbonyldodecylideneamino)octyliminomethyl]dodecanoate
SMILESCCCCCCCCCCC(/C=N/CCCCCCCC/N=C/C(CCCCCCCCCC)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C38H72N2O4/c1-5-9-11-13-15-17-21-25-29-35(37(41)43-7-3)33-39-31-27-23-19-20-24-28-32-40-34-36(38(42)44-8-4)30-26-22-18-16-14-12-10-6-2/h33-36H,5-32H2,1-4H3/b39-33+,40-34+
InChIKeyXWTHLAKCHSDYLS-CFTRLRGZSA-N
MW621.00 g/mol
LogP10.89
Rot. Bonds33

About ethyl 2-[8-(2-ethoxycarbonyldodecylideneamino)octyliminomethyl]dodecanoate

ethyl 2-[8-(2-ethoxycarbonyldodecylideneamino)octyliminomethyl]dodecanoate (PubChem CID 88610209) has the molecular formula C38H72N2O4 and a molecular weight of 621.00 g/mol. Its IUPAC name is ethyl 2-[8-(2-ethoxycarbonyldodecylideneamino)octyliminomethyl]dodecanoate.

Molecular Properties

Compound Nameethyl 2-[8-(2-ethoxycarbonyldodecylideneamino)octyliminomethyl]dodecanoate
PubChem CID88610209
Molecular FormulaC38H72N2O4
Molecular Weight621.00 g/mol
Exact Mass620.55
IUPAC Nameethyl 2-[8-(2-ethoxycarbonyldodecylideneamino)octyliminomethyl]dodecanoate
SMILESCCCCCCCCCCC(/C=N/CCCCCCCC/N=C/C(CCCCCCCCCC)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C38H72N2O4/c1-5-9-11-13-15-17-21-25-29-35(37(41)43-7-3)33-39-31-27-23-19-20-24-28-32-40-34-36(38(42)44-8-4)30-26-22-18-16-14-12-10-6-2/h33-36H,5-32H2,1-4H3/b39-33+,40-34+
InChIKeyXWTHLAKCHSDYLS-CFTRLRGZSA-N
XLogP10.89
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds33
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.00
LogP ≤ 510.89
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-[8-(2-ethoxycarbonyldodecylideneamino)octyliminomethyl]dodecanoate?
The IUPAC name of ethyl 2-[8-(2-ethoxycarbonyldodecylideneamino)octyliminomethyl]dodecanoate (CID 88610209) is ethyl 2-[8-(2-ethoxycarbonyldodecylideneamino)octyliminomethyl]dodecanoate.
What is the SMILES notation for ethyl 2-[8-(2-ethoxycarbonyldodecylideneamino)octyliminomethyl]dodecanoate?
The canonical SMILES for ethyl 2-[8-(2-ethoxycarbonyldodecylideneamino)octyliminomethyl]dodecanoate is CCCCCCCCCCC(/C=N/CCCCCCCC/N=C/C(CCCCCCCCCC)C(=O)OCC)C(=O)OCC.
What is the InChIKey of ethyl 2-[8-(2-ethoxycarbonyldodecylideneamino)octyliminomethyl]dodecanoate?
The InChIKey is XWTHLAKCHSDYLS-CFTRLRGZSA-N. The full InChI is InChI=1S/C38H72N2O4/c1-5-9-11-13-15-17-21-25-29-35(37(41)43-7-3)33-39-31-27-23-19-20-24-28-32-40-34-36(38(42)44-8-4)30-26-22-18-16-14-12-10-6-2/h33-36H,5-32H2,1-4H3/b39-33+,40-34+.
What are the key properties of ethyl 2-[8-(2-ethoxycarbonyldodecylideneamino)octyliminomethyl]dodecanoate?
ethyl 2-[8-(2-ethoxycarbonyldodecylideneamino)octyliminomethyl]dodecanoate has a molecular weight of 621.00 g/mol, XLogP of 10.89, 33 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[8-(2-ethoxycarbonyldodecylideneamino)octyliminomethyl]dodecanoate is sourced from PubChem (CID 88610209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).