pentyl 2-methanimidoylbutanoate

C10H19NO2 — CID 118480945

IUPACpentyl 2-methanimidoylbutanoate
SMILES[H]/N=C/C(CC)C(=O)OCCCCC
InChIInChI=1S/C10H19NO2/c1-3-5-6-7-13-10(12)9(4-2)8-11/h8-9,11H,3-7H2,1-2H3/b11-8+
InChIKeyLIOMBBXUJJYEEQ-DHZHZOJOSA-N
MW185.27 g/mol
LogP2.40
Rot. Bonds7

About pentyl 2-methanimidoylbutanoate

pentyl 2-methanimidoylbutanoate (PubChem CID 118480945) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is pentyl 2-methanimidoylbutanoate.

Molecular Properties

Compound Namepentyl 2-methanimidoylbutanoate
PubChem CID118480945
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Namepentyl 2-methanimidoylbutanoate
SMILES[H]/N=C/C(CC)C(=O)OCCCCC
InChIInChI=1S/C10H19NO2/c1-3-5-6-7-13-10(12)9(4-2)8-11/h8-9,11H,3-7H2,1-2H3/b11-8+
InChIKeyLIOMBBXUJJYEEQ-DHZHZOJOSA-N
XLogP2.40
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 52.40
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 2-methanimidoylbutanoate?
The IUPAC name of pentyl 2-methanimidoylbutanoate (CID 118480945) is pentyl 2-methanimidoylbutanoate.
What is the SMILES notation for pentyl 2-methanimidoylbutanoate?
The canonical SMILES for pentyl 2-methanimidoylbutanoate is [H]/N=C/C(CC)C(=O)OCCCCC.
What is the InChIKey of pentyl 2-methanimidoylbutanoate?
The InChIKey is LIOMBBXUJJYEEQ-DHZHZOJOSA-N. The full InChI is InChI=1S/C10H19NO2/c1-3-5-6-7-13-10(12)9(4-2)8-11/h8-9,11H,3-7H2,1-2H3/b11-8+.
What are the key properties of pentyl 2-methanimidoylbutanoate?
pentyl 2-methanimidoylbutanoate has a molecular weight of 185.27 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-methanimidoylbutanoate is sourced from PubChem (CID 118480945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).