hexyl 3-imino-2-methylpropanoate

C10H19NO2 — CID 57044155

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

About hexyl 3-imino-2-methylpropanoate

hexyl 3-imino-2-methylpropanoate (PubChem CID 57044155) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is hexyl 3-imino-2-methylpropanoate.

Molecular Properties

Compound Namehexyl 3-imino-2-methylpropanoate
PubChem CID57044155
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Namehexyl 3-imino-2-methylpropanoate
SMILES[H]/N=C/C(C)C(=O)OCCCCCC
InChIInChI=1S/C10H19NO2/c1-3-4-5-6-7-13-10(12)9(2)8-11/h8-9,11H,3-7H2,1-2H3/b11-8+
InChIKeyRMSOAUQPQFHTGG-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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Related Compounds

Butyl 3-imino-2-methylpropanoate
CID 53647701
Dodecyl 3-iminopropanoate
CID 53704370
Ethyl 6-iminohexanoate
CID 54271360
Octadecyl 3-imino-2-methylpropanoate
CID 57033325
Dodecyl 3-imino-2-methylpropanoate
CID 57067954
Ethyl 5-imino-4-methylpentanoate
CID 88419760
Dodecyl 4-iminobutanoate
CID 88729742
Propyl 2-methanimidoylbutanoate
CID 91365940
Pentyl 2-methanimidoylbutanoate
CID 118480945
Butyl 2-methanimidoylbutanoate
CID 118480969
Pentyl 3-iminopropanoate
CID 118480989
Hexyl 3-iminopropanoate
CID 118481004

Frequently Asked Questions

What is the IUPAC name of hexyl 3-imino-2-methylpropanoate?
The IUPAC name of hexyl 3-imino-2-methylpropanoate (CID 57044155) is hexyl 3-imino-2-methylpropanoate.
What is the SMILES notation for hexyl 3-imino-2-methylpropanoate?
The canonical SMILES for hexyl 3-imino-2-methylpropanoate is [H]/N=C/C(C)C(=O)OCCCCCC.
What is the InChIKey of hexyl 3-imino-2-methylpropanoate?
The InChIKey is RMSOAUQPQFHTGG-DHZHZOJOSA-N. The full InChI is InChI=1S/C10H19NO2/c1-3-4-5-6-7-13-10(12)9(2)8-11/h8-9,11H,3-7H2,1-2H3/b11-8+.
What are the key properties of hexyl 3-imino-2-methylpropanoate?
hexyl 3-imino-2-methylpropanoate 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 hexyl 3-imino-2-methylpropanoate is sourced from PubChem (CID 57044155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).