pentyl 3-imino-2-methylpropanoate

C9H17NO2 — CID 118481047

IUPACpentyl 3-imino-2-methylpropanoate
SMILES[H]/N=C/C(C)C(=O)OCCCCC
InChIInChI=1S/C9H17NO2/c1-3-4-5-6-12-9(11)8(2)7-10/h7-8,10H,3-6H2,1-2H3/b10-7+
InChIKeyPMYKXSXCFFZWIH-JXMROGBWSA-N
MW171.24 g/mol
LogP2.01
Rot. Bonds6

About pentyl 3-imino-2-methylpropanoate

pentyl 3-imino-2-methylpropanoate (PubChem CID 118481047) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is pentyl 3-imino-2-methylpropanoate.

Molecular Properties

Compound Namepentyl 3-imino-2-methylpropanoate
PubChem CID118481047
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Namepentyl 3-imino-2-methylpropanoate
SMILES[H]/N=C/C(C)C(=O)OCCCCC
InChIInChI=1S/C9H17NO2/c1-3-4-5-6-12-9(11)8(2)7-10/h7-8,10H,3-6H2,1-2H3/b10-7+
InChIKeyPMYKXSXCFFZWIH-JXMROGBWSA-N
XLogP2.01
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 ≤ 52.01
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 3-imino-2-methylpropanoate?
The IUPAC name of pentyl 3-imino-2-methylpropanoate (CID 118481047) is pentyl 3-imino-2-methylpropanoate.
What is the SMILES notation for pentyl 3-imino-2-methylpropanoate?
The canonical SMILES for pentyl 3-imino-2-methylpropanoate is [H]/N=C/C(C)C(=O)OCCCCC.
What is the InChIKey of pentyl 3-imino-2-methylpropanoate?
The InChIKey is PMYKXSXCFFZWIH-JXMROGBWSA-N. The full InChI is InChI=1S/C9H17NO2/c1-3-4-5-6-12-9(11)8(2)7-10/h7-8,10H,3-6H2,1-2H3/b10-7+.
What are the key properties of pentyl 3-imino-2-methylpropanoate?
pentyl 3-imino-2-methylpropanoate has a molecular weight of 171.24 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 3-imino-2-methylpropanoate is sourced from PubChem (CID 118481047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).