hexyl 3-iminopropanoate

C9H17NO2 — CID 118481004

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

About hexyl 3-iminopropanoate

hexyl 3-iminopropanoate (PubChem CID 118481004) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is hexyl 3-iminopropanoate.

Molecular Properties

Compound Namehexyl 3-iminopropanoate
PubChem CID118481004
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Namehexyl 3-iminopropanoate
SMILES[H]/N=C/CC(=O)OCCCCCC
InChIInChI=1S/C9H17NO2/c1-2-3-4-5-8-12-9(11)6-7-10/h7,10H,2-6,8H2,1H3/b10-7+
InChIKeyKEKNJLHUQWWJRF-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 hexyl 3-iminopropanoate?
The IUPAC name of hexyl 3-iminopropanoate (CID 118481004) is hexyl 3-iminopropanoate.
What is the SMILES notation for hexyl 3-iminopropanoate?
The canonical SMILES for hexyl 3-iminopropanoate is [H]/N=C/CC(=O)OCCCCCC.
What is the InChIKey of hexyl 3-iminopropanoate?
The InChIKey is KEKNJLHUQWWJRF-JXMROGBWSA-N. The full InChI is InChI=1S/C9H17NO2/c1-2-3-4-5-8-12-9(11)6-7-10/h7,10H,2-6,8H2,1H3/b10-7+.
What are the key properties of hexyl 3-iminopropanoate?
hexyl 3-iminopropanoate 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 hexyl 3-iminopropanoate is sourced from PubChem (CID 118481004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).