butyl 3-iminopentanoate

C9H17NO2 — CID 54158789

IUPACbutyl 3-iminopentanoate
SMILES[H]/N=C(\CC)CC(=O)OCCCC
InChIInChI=1S/C9H17NO2/c1-3-5-6-12-9(11)7-8(10)4-2/h10H,3-7H2,1-2H3/b10-8+
InChIKeyOMYPGNURWQOTBB-CSKARUKUSA-N
MW171.24 g/mol
LogP2.15
Rot. Bonds6

About butyl 3-iminopentanoate

butyl 3-iminopentanoate (PubChem CID 54158789) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is butyl 3-iminopentanoate.

Molecular Properties

Compound Namebutyl 3-iminopentanoate
PubChem CID54158789
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Namebutyl 3-iminopentanoate
SMILES[H]/N=C(\CC)CC(=O)OCCCC
InChIInChI=1S/C9H17NO2/c1-3-5-6-12-9(11)7-8(10)4-2/h10H,3-7H2,1-2H3/b10-8+
InChIKeyOMYPGNURWQOTBB-CSKARUKUSA-N
XLogP2.15
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 52.15
H-Bond Donors ≤ 51
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

Ethyl 3-iminobutanoate
CID 319843
Ethyl 3-ethyl-2-iminopentanoate
CID 57118574
Ethyl 5,5,5-trifluoro-4-iminopentanoate
CID 54090613
Ethyl 3-fluoro-2-iminopentanoate
CID 175270794
Ethyl iminobutyrate
CID 12642259
Methyl 4-iminopentanoate
CID 20188951
Butyl 3-iminobutanoate
CID 21426778
Ethyl 3-imino-4-methylpentanoate
CID 21426789
Methyl 3-iminovalerate
CID 21426790
n-Propyl 3-iminobutyrate
CID 21426792
Ethyl 3-iminopentanoate
CID 21426798
Ethyl 3-iminohexanoate
CID 21426807

Frequently Asked Questions

What is the IUPAC name of butyl 3-iminopentanoate?
The IUPAC name of butyl 3-iminopentanoate (CID 54158789) is butyl 3-iminopentanoate.
What is the SMILES notation for butyl 3-iminopentanoate?
The canonical SMILES for butyl 3-iminopentanoate is [H]/N=C(\CC)CC(=O)OCCCC.
What is the InChIKey of butyl 3-iminopentanoate?
The InChIKey is OMYPGNURWQOTBB-CSKARUKUSA-N. The full InChI is InChI=1S/C9H17NO2/c1-3-5-6-12-9(11)7-8(10)4-2/h10H,3-7H2,1-2H3/b10-8+.
What are the key properties of butyl 3-iminopentanoate?
butyl 3-iminopentanoate has a molecular weight of 171.24 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-iminopentanoate is sourced from PubChem (CID 54158789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).