pentyl 4-iminobutanoate

C9H17NO2 — CID 118481006

IUPACpentyl 4-iminobutanoate
SMILES[H]/N=C/CCC(=O)OCCCCC
InChIInChI=1S/C9H17NO2/c1-2-3-4-8-12-9(11)6-5-7-10/h7,10H,2-6,8H2,1H3/b10-7+
InChIKeyNVZJIZHGUPDDIQ-JXMROGBWSA-N
MW171.24 g/mol
LogP2.15
Rot. Bonds7

About pentyl 4-iminobutanoate

pentyl 4-iminobutanoate (PubChem CID 118481006) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is pentyl 4-iminobutanoate.

Molecular Properties

Compound Namepentyl 4-iminobutanoate
PubChem CID118481006
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Namepentyl 4-iminobutanoate
SMILES[H]/N=C/CCC(=O)OCCCCC
InChIInChI=1S/C9H17NO2/c1-2-3-4-8-12-9(11)6-5-7-10/h7,10H,2-6,8H2,1H3/b10-7+
InChIKeyNVZJIZHGUPDDIQ-JXMROGBWSA-N
XLogP2.15
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
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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Frequently Asked Questions

What is the IUPAC name of pentyl 4-iminobutanoate?
The IUPAC name of pentyl 4-iminobutanoate (CID 118481006) is pentyl 4-iminobutanoate.
What is the SMILES notation for pentyl 4-iminobutanoate?
The canonical SMILES for pentyl 4-iminobutanoate is [H]/N=C/CCC(=O)OCCCCC.
What is the InChIKey of pentyl 4-iminobutanoate?
The InChIKey is NVZJIZHGUPDDIQ-JXMROGBWSA-N. The full InChI is InChI=1S/C9H17NO2/c1-2-3-4-8-12-9(11)6-5-7-10/h7,10H,2-6,8H2,1H3/b10-7+.
What are the key properties of pentyl 4-iminobutanoate?
pentyl 4-iminobutanoate has a molecular weight of 171.24 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 4-iminobutanoate is sourced from PubChem (CID 118481006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).