3-propoxypropyl 3-iminobutanoate

C10H19NO3 — CID 54088758

IUPAC3-propoxypropyl 3-iminobutanoate
SMILES[H]/N=C(\C)CC(=O)OCCCOCCC
InChIInChI=1S/C10H19NO3/c1-3-5-13-6-4-7-14-10(12)8-9(2)11/h11H,3-8H2,1-2H3/b11-9+
InChIKeyMSJKINQYEZVBMQ-PKNBQFBNSA-N
MW201.27 g/mol
LogP1.78
Rot. Bonds8

About 3-propoxypropyl 3-iminobutanoate

3-propoxypropyl 3-iminobutanoate (PubChem CID 54088758) has the molecular formula C10H19NO3 and a molecular weight of 201.27 g/mol. Its IUPAC name is 3-propoxypropyl 3-iminobutanoate.

Molecular Properties

Compound Name3-propoxypropyl 3-iminobutanoate
PubChem CID54088758
Molecular FormulaC10H19NO3
Molecular Weight201.27 g/mol
Exact Mass201.14
IUPAC Name3-propoxypropyl 3-iminobutanoate
SMILES[H]/N=C(\C)CC(=O)OCCCOCCC
InChIInChI=1S/C10H19NO3/c1-3-5-13-6-4-7-14-10(12)8-9(2)11/h11H,3-8H2,1-2H3/b11-9+
InChIKeyMSJKINQYEZVBMQ-PKNBQFBNSA-N
XLogP1.78
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Ethyl 3-iminobutanoate
CID 319843
Ethyl 4-ethoxy-4-iminobutanoate hydrochloride
CID 86250601
Methyl 3-iminobutanoate
CID 7058038
Propan-2-yl 3-iminobutanoate
CID 21426780
Ethyl 4-ethoxy-4-iminobutanoate
CID 14161567
Ethyl 4-fluoro-3-iminobutanoate
CID 53849220
Ethyl 2,4-difluoro-3-iminobutanoate
CID 54073469
Ethyl 2-fluoro-3-iminobutanoate
CID 54154285
Ethyl iminobutyrate hydrochloride
CID 129782635
Acetoacetic ester,O-ethyloxime
CID 9601420
Ethyl iminobutyrate
CID 12642259
Ethyl 3-imino-2-methylbutanoate
CID 13416748

Frequently Asked Questions

What is the IUPAC name of 3-propoxypropyl 3-iminobutanoate?
The IUPAC name of 3-propoxypropyl 3-iminobutanoate (CID 54088758) is 3-propoxypropyl 3-iminobutanoate.
What is the SMILES notation for 3-propoxypropyl 3-iminobutanoate?
The canonical SMILES for 3-propoxypropyl 3-iminobutanoate is [H]/N=C(\C)CC(=O)OCCCOCCC.
What is the InChIKey of 3-propoxypropyl 3-iminobutanoate?
The InChIKey is MSJKINQYEZVBMQ-PKNBQFBNSA-N. The full InChI is InChI=1S/C10H19NO3/c1-3-5-13-6-4-7-14-10(12)8-9(2)11/h11H,3-8H2,1-2H3/b11-9+.
What are the key properties of 3-propoxypropyl 3-iminobutanoate?
3-propoxypropyl 3-iminobutanoate has a molecular weight of 201.27 g/mol, XLogP of 1.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propoxypropyl 3-iminobutanoate is sourced from PubChem (CID 54088758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).