butyl 3-(2-ethylhexoxycarbonylamino)butanoate

C17H33NO4 — CID 91722834

IUPACbutyl 3-(2-ethylhexoxycarbonylamino)butanoate
SMILESCCCCOC(=O)CC(C)NC(=O)OCC(CC)CCCC
InChIInChI=1S/C17H33NO4/c1-5-8-10-15(7-3)13-22-17(20)18-14(4)12-16(19)21-11-9-6-2/h14-15H,5-13H2,1-4H3,(H,18,20)
InChIKeyQTFIGKRLCNEQPI-UHFFFAOYSA-N
MW315.45 g/mol
LogP4.05
Rot. Bonds12

About butyl 3-(2-ethylhexoxycarbonylamino)butanoate

butyl 3-(2-ethylhexoxycarbonylamino)butanoate (PubChem CID 91722834) has the molecular formula C17H33NO4 and a molecular weight of 315.45 g/mol. Its IUPAC name is butyl 3-(2-ethylhexoxycarbonylamino)butanoate.

Molecular Properties

Compound Namebutyl 3-(2-ethylhexoxycarbonylamino)butanoate
PubChem CID91722834
Molecular FormulaC17H33NO4
Molecular Weight315.45 g/mol
Exact Mass315.24
IUPAC Namebutyl 3-(2-ethylhexoxycarbonylamino)butanoate
SMILESCCCCOC(=O)CC(C)NC(=O)OCC(CC)CCCC
InChIInChI=1S/C17H33NO4/c1-5-8-10-15(7-3)13-22-17(20)18-14(4)12-16(19)21-11-9-6-2/h14-15H,5-13H2,1-4H3,(H,18,20)
InChIKeyQTFIGKRLCNEQPI-UHFFFAOYSA-N
XLogP4.05
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.45
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

decyl 3-(2-ethylhexoxycarbonylamino)butanoate
CID 91737898
hexyl 3-(hexoxycarbonylamino)butanoate
CID 91729746
decyl 3-(propoxycarbonylamino)butanoate
CID 91714376
2-ethylhexyl 9-(3-ethylheptanoyloxy)nonanoate
CID 13071650
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
6-O-(2-ethylhexyl) 1-O-tetradecyl hexanedioate
CID 91713297
sodium;2-ethylhexyl N-(2-ethylhexyl)carbamate;hydride
CID 175143259
2-ethylhexyl N-(2-methoxyethyl)carbamate
CID 18954420
[6-[5-(2-ethylhexoxy)-5-oxopentoxy]-6-oxohexyl] 6-methylheptanoate
CID 153294113
2-ethylhexyl 3-hexylundecanoate
CID 23148711

Frequently Asked Questions

What is the IUPAC name of butyl 3-(2-ethylhexoxycarbonylamino)butanoate?
The IUPAC name of butyl 3-(2-ethylhexoxycarbonylamino)butanoate (CID 91722834) is butyl 3-(2-ethylhexoxycarbonylamino)butanoate.
What is the SMILES notation for butyl 3-(2-ethylhexoxycarbonylamino)butanoate?
The canonical SMILES for butyl 3-(2-ethylhexoxycarbonylamino)butanoate is CCCCOC(=O)CC(C)NC(=O)OCC(CC)CCCC.
What is the InChIKey of butyl 3-(2-ethylhexoxycarbonylamino)butanoate?
The InChIKey is QTFIGKRLCNEQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO4/c1-5-8-10-15(7-3)13-22-17(20)18-14(4)12-16(19)21-11-9-6-2/h14-15H,5-13H2,1-4H3,(H,18,20).
What are the key properties of butyl 3-(2-ethylhexoxycarbonylamino)butanoate?
butyl 3-(2-ethylhexoxycarbonylamino)butanoate has a molecular weight of 315.45 g/mol, XLogP of 4.05, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(2-ethylhexoxycarbonylamino)butanoate is sourced from PubChem (CID 91722834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).