diethyl 2-[(3-hydroxy-3,4-dimethyloctyl)amino]non-4-enedioate

C23H43NO5 — CID 54442044

IUPACdiethyl 2-[(3-hydroxy-3,4-dimethyloctyl)amino]non-4-enedioate
SMILESCCCCC(C)C(C)(O)CCNC(CC=CCCCC(=O)OCC)C(=O)OCC
InChIInChI=1S/C23H43NO5/c1-6-9-14-19(4)23(5,27)17-18-24-20(22(26)29-8-3)15-12-10-11-13-16-21(25)28-7-2/h10,12,19-20,24,27H,6-9,11,13-18H2,1-5H3
InChIKeyWOUMGKCRORMYFM-UHFFFAOYSA-N
MW413.60 g/mol
LogP4.15
Rot. Bonds17

About diethyl 2-[(3-hydroxy-3,4-dimethyloctyl)amino]non-4-enedioate

diethyl 2-[(3-hydroxy-3,4-dimethyloctyl)amino]non-4-enedioate (PubChem CID 54442044) has the molecular formula C23H43NO5 and a molecular weight of 413.60 g/mol. Its IUPAC name is diethyl 2-[(3-hydroxy-3,4-dimethyloctyl)amino]non-4-enedioate.

Molecular Properties

Compound Namediethyl 2-[(3-hydroxy-3,4-dimethyloctyl)amino]non-4-enedioate
PubChem CID54442044
Molecular FormulaC23H43NO5
Molecular Weight413.60 g/mol
Exact Mass413.31
IUPAC Namediethyl 2-[(3-hydroxy-3,4-dimethyloctyl)amino]non-4-enedioate
SMILESCCCCC(C)C(C)(O)CCNC(CC=CCCCC(=O)OCC)C(=O)OCC
InChIInChI=1S/C23H43NO5/c1-6-9-14-19(4)23(5,27)17-18-24-20(22(26)29-8-3)15-12-10-11-13-16-21(25)28-7-2/h10,12,19-20,24,27H,6-9,11,13-18H2,1-5H3
InChIKeyWOUMGKCRORMYFM-UHFFFAOYSA-N
XLogP4.15
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.60
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(3-hydroxy-3,4-dimethyloctyl)amino]non-4-enedioate?
The IUPAC name of diethyl 2-[(3-hydroxy-3,4-dimethyloctyl)amino]non-4-enedioate (CID 54442044) is diethyl 2-[(3-hydroxy-3,4-dimethyloctyl)amino]non-4-enedioate.
What is the SMILES notation for diethyl 2-[(3-hydroxy-3,4-dimethyloctyl)amino]non-4-enedioate?
The canonical SMILES for diethyl 2-[(3-hydroxy-3,4-dimethyloctyl)amino]non-4-enedioate is CCCCC(C)C(C)(O)CCNC(CC=CCCCC(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(3-hydroxy-3,4-dimethyloctyl)amino]non-4-enedioate?
The InChIKey is WOUMGKCRORMYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43NO5/c1-6-9-14-19(4)23(5,27)17-18-24-20(22(26)29-8-3)15-12-10-11-13-16-21(25)28-7-2/h10,12,19-20,24,27H,6-9,11,13-18H2,1-5H3.
What are the key properties of diethyl 2-[(3-hydroxy-3,4-dimethyloctyl)amino]non-4-enedioate?
diethyl 2-[(3-hydroxy-3,4-dimethyloctyl)amino]non-4-enedioate has a molecular weight of 413.60 g/mol, XLogP of 4.15, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(3-hydroxy-3,4-dimethyloctyl)amino]non-4-enedioate is sourced from PubChem (CID 54442044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).