propyl 3-butyliminobutanoate

C11H21NO2 — CID 19796782

IUPACpropyl 3-butyliminobutanoate
SMILESCCCC/N=C(\C)CC(=O)OCCC
InChIInChI=1S/C11H21NO2/c1-4-6-7-12-10(3)9-11(13)14-8-5-2/h4-9H2,1-3H3/b12-10+
InChIKeyBAQKJTXTNJWCCV-ZRDIBKRKSA-N
MW199.29 g/mol
LogP2.59
Rot. Bonds7

About propyl 3-butyliminobutanoate

propyl 3-butyliminobutanoate (PubChem CID 19796782) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is propyl 3-butyliminobutanoate.

Molecular Properties

Compound Namepropyl 3-butyliminobutanoate
PubChem CID19796782
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Namepropyl 3-butyliminobutanoate
SMILESCCCC/N=C(\C)CC(=O)OCCC
InChIInChI=1S/C11H21NO2/c1-4-6-7-12-10(3)9-11(13)14-8-5-2/h4-9H2,1-3H3/b12-10+
InChIKeyBAQKJTXTNJWCCV-ZRDIBKRKSA-N
XLogP2.59
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-butyliminobutanoate
CID 23175602
propyl N-butylethanimidate
CID 155161366
3-[(4-ethoxy-4-oxobutan-2-ylidene)amino]propyl-dimethylazanium
CID 7058665
11-[(4-ethoxy-4-oxobutan-2-ylidene)amino]undecanoic acid
CID 56609518
3-oxo-3-propoxypropanoate
CID 71358122
bismuthane;propyl pentanoate
CID 174550006
dodecyl 3-oxobutanoate;iridium(3+)
CID 159927112
tetradecyl 3-oxobutanoate
CID 3018053
butane;3-oxo-3-propoxypropanoate
CID 22486022
dioctyl propanedioate;titanium
CID 174779164
lithium 3-oxo-3-propoxypropanoate
CID 87491607
propyl docosanoate
CID 3015299

Frequently Asked Questions

What is the IUPAC name of propyl 3-butyliminobutanoate?
The IUPAC name of propyl 3-butyliminobutanoate (CID 19796782) is propyl 3-butyliminobutanoate.
What is the SMILES notation for propyl 3-butyliminobutanoate?
The canonical SMILES for propyl 3-butyliminobutanoate is CCCC/N=C(\C)CC(=O)OCCC.
What is the InChIKey of propyl 3-butyliminobutanoate?
The InChIKey is BAQKJTXTNJWCCV-ZRDIBKRKSA-N. The full InChI is InChI=1S/C11H21NO2/c1-4-6-7-12-10(3)9-11(13)14-8-5-2/h4-9H2,1-3H3/b12-10+.
What are the key properties of propyl 3-butyliminobutanoate?
propyl 3-butyliminobutanoate has a molecular weight of 199.29 g/mol, XLogP of 2.59, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-butyliminobutanoate is sourced from PubChem (CID 19796782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).