decyl 3-(2-ethylhexoxycarbonylamino)butanoate

C23H45NO4 — CID 91737898

IUPACdecyl 3-(2-ethylhexoxycarbonylamino)butanoate
SMILESCCCCCCCCCCOC(=O)CC(C)NC(=O)OCC(CC)CCCC
InChIInChI=1S/C23H45NO4/c1-5-8-10-11-12-13-14-15-17-27-22(25)18-20(4)24-23(26)28-19-21(7-3)16-9-6-2/h20-21H,5-19H2,1-4H3,(H,24,26)
InChIKeyXRLZGHANDQIALO-UHFFFAOYSA-N
MW399.62 g/mol
LogP6.39
Rot. Bonds18

About decyl 3-(2-ethylhexoxycarbonylamino)butanoate

decyl 3-(2-ethylhexoxycarbonylamino)butanoate (PubChem CID 91737898) has the molecular formula C23H45NO4 and a molecular weight of 399.62 g/mol. Its IUPAC name is decyl 3-(2-ethylhexoxycarbonylamino)butanoate.

Molecular Properties

Compound Namedecyl 3-(2-ethylhexoxycarbonylamino)butanoate
PubChem CID91737898
Molecular FormulaC23H45NO4
Molecular Weight399.62 g/mol
Exact Mass399.33
IUPAC Namedecyl 3-(2-ethylhexoxycarbonylamino)butanoate
SMILESCCCCCCCCCCOC(=O)CC(C)NC(=O)OCC(CC)CCCC
InChIInChI=1S/C23H45NO4/c1-5-8-10-11-12-13-14-15-17-27-22(25)18-20(4)24-23(26)28-19-21(7-3)16-9-6-2/h20-21H,5-19H2,1-4H3,(H,24,26)
InChIKeyXRLZGHANDQIALO-UHFFFAOYSA-N
XLogP6.39
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.62
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze decyl 3-(2-ethylhexoxycarbonylamino)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butyl 3-(2-ethylhexoxycarbonylamino)butanoate
CID 91722834
hexyl 3-(hexoxycarbonylamino)butanoate
CID 91729746
decyl 3-(propoxycarbonylamino)butanoate
CID 91714376
6-O-(2-ethylhexyl) 1-O-tetradecyl hexanedioate
CID 91713297
1-O-dodecyl 5-O-(2-ethylhexyl) pentanedioate
CID 91707746
bis(2-ethylhexyl) decanedioate;dinonyl hexanedioate
CID 23616703
7-O-(2-ethylhexyl) 1-O-tetradecyl heptanedioate
CID 91717937
2-ethylhexyl pentadecyl carbonate
CID 91693131
2-ethylhexyl 9-(3-ethylheptanoyloxy)nonanoate
CID 13071650
2-ethylhexyl 3-hexylundecanoate
CID 23148711
nonyl 3-butyloctadecanoate
CID 175017137
[6-[5-(2-ethylhexoxy)-5-oxopentoxy]-6-oxohexyl] 6-methylheptanoate
CID 153294113

Frequently Asked Questions

What is the IUPAC name of decyl 3-(2-ethylhexoxycarbonylamino)butanoate?
The IUPAC name of decyl 3-(2-ethylhexoxycarbonylamino)butanoate (CID 91737898) is decyl 3-(2-ethylhexoxycarbonylamino)butanoate.
What is the SMILES notation for decyl 3-(2-ethylhexoxycarbonylamino)butanoate?
The canonical SMILES for decyl 3-(2-ethylhexoxycarbonylamino)butanoate is CCCCCCCCCCOC(=O)CC(C)NC(=O)OCC(CC)CCCC.
What is the InChIKey of decyl 3-(2-ethylhexoxycarbonylamino)butanoate?
The InChIKey is XRLZGHANDQIALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45NO4/c1-5-8-10-11-12-13-14-15-17-27-22(25)18-20(4)24-23(26)28-19-21(7-3)16-9-6-2/h20-21H,5-19H2,1-4H3,(H,24,26).
What are the key properties of decyl 3-(2-ethylhexoxycarbonylamino)butanoate?
decyl 3-(2-ethylhexoxycarbonylamino)butanoate has a molecular weight of 399.62 g/mol, XLogP of 6.39, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 3-(2-ethylhexoxycarbonylamino)butanoate is sourced from PubChem (CID 91737898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).