4-anilinobutyl 4-ethyl-3-hydroxyoctanoate

C20H33NO3 — CID 70584515

IUPAC4-anilinobutyl 4-ethyl-3-hydroxyoctanoate
SMILESCCCCC(CC)C(O)CC(=O)OCCCCNc1ccccc1
InChIInChI=1S/C20H33NO3/c1-3-5-11-17(4-2)19(22)16-20(23)24-15-10-9-14-21-18-12-7-6-8-13-18/h6-8,12-13,17,19,21-22H,3-5,9-11,14-16H2,1-2H3
InChIKeyXOBPTALGSZLGLS-UHFFFAOYSA-N
MW335.49 g/mol
LogP4.39
Rot. Bonds13

About 4-anilinobutyl 4-ethyl-3-hydroxyoctanoate

4-anilinobutyl 4-ethyl-3-hydroxyoctanoate (PubChem CID 70584515) has the molecular formula C20H33NO3 and a molecular weight of 335.49 g/mol. Its IUPAC name is 4-anilinobutyl 4-ethyl-3-hydroxyoctanoate.

Molecular Properties

Compound Name4-anilinobutyl 4-ethyl-3-hydroxyoctanoate
PubChem CID70584515
Molecular FormulaC20H33NO3
Molecular Weight335.49 g/mol
Exact Mass335.25
IUPAC Name4-anilinobutyl 4-ethyl-3-hydroxyoctanoate
SMILESCCCCC(CC)C(O)CC(=O)OCCCCNc1ccccc1
InChIInChI=1S/C20H33NO3/c1-3-5-11-17(4-2)19(22)16-20(23)24-15-10-9-14-21-18-12-7-6-8-13-18/h6-8,12-13,17,19,21-22H,3-5,9-11,14-16H2,1-2H3
InChIKeyXOBPTALGSZLGLS-UHFFFAOYSA-N
XLogP4.39
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.49
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-anilinobutyl 4-ethyl-3-hydroxyoctanoate?
The IUPAC name of 4-anilinobutyl 4-ethyl-3-hydroxyoctanoate (CID 70584515) is 4-anilinobutyl 4-ethyl-3-hydroxyoctanoate.
What is the SMILES notation for 4-anilinobutyl 4-ethyl-3-hydroxyoctanoate?
The canonical SMILES for 4-anilinobutyl 4-ethyl-3-hydroxyoctanoate is CCCCC(CC)C(O)CC(=O)OCCCCNc1ccccc1.
What is the InChIKey of 4-anilinobutyl 4-ethyl-3-hydroxyoctanoate?
The InChIKey is XOBPTALGSZLGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO3/c1-3-5-11-17(4-2)19(22)16-20(23)24-15-10-9-14-21-18-12-7-6-8-13-18/h6-8,12-13,17,19,21-22H,3-5,9-11,14-16H2,1-2H3.
What are the key properties of 4-anilinobutyl 4-ethyl-3-hydroxyoctanoate?
4-anilinobutyl 4-ethyl-3-hydroxyoctanoate has a molecular weight of 335.49 g/mol, XLogP of 4.39, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilinobutyl 4-ethyl-3-hydroxyoctanoate is sourced from PubChem (CID 70584515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).