pentyl 3-iminopropanoate

C8H15NO2 — CID 118480989

IUPACpentyl 3-iminopropanoate
SMILES[H]/N=C/CC(=O)OCCCCC
InChIInChI=1S/C8H15NO2/c1-2-3-4-7-11-8(10)5-6-9/h6,9H,2-5,7H2,1H3/b9-6+
InChIKeyVRGVWTREAWOSKF-RMKNXTFCSA-N
MW157.21 g/mol
LogP1.76
Rot. Bonds6

About pentyl 3-iminopropanoate

pentyl 3-iminopropanoate (PubChem CID 118480989) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is pentyl 3-iminopropanoate.

Molecular Properties

Compound Namepentyl 3-iminopropanoate
PubChem CID118480989
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Namepentyl 3-iminopropanoate
SMILES[H]/N=C/CC(=O)OCCCCC
InChIInChI=1S/C8H15NO2/c1-2-3-4-7-11-8(10)5-6-9/h6,9H,2-5,7H2,1H3/b9-6+
InChIKeyVRGVWTREAWOSKF-RMKNXTFCSA-N
XLogP1.76
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 51.76
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-iminopropanoate?
The IUPAC name of pentyl 3-iminopropanoate (CID 118480989) is pentyl 3-iminopropanoate.
What is the SMILES notation for pentyl 3-iminopropanoate?
The canonical SMILES for pentyl 3-iminopropanoate is [H]/N=C/CC(=O)OCCCCC.
What is the InChIKey of pentyl 3-iminopropanoate?
The InChIKey is VRGVWTREAWOSKF-RMKNXTFCSA-N. The full InChI is InChI=1S/C8H15NO2/c1-2-3-4-7-11-8(10)5-6-9/h6,9H,2-5,7H2,1H3/b9-6+.
What are the key properties of pentyl 3-iminopropanoate?
pentyl 3-iminopropanoate has a molecular weight of 157.21 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 3-iminopropanoate is sourced from PubChem (CID 118480989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).