ethyl 6-iminohexanoate

C8H15NO2 — CID 54271360

IUPACethyl 6-iminohexanoate
SMILES[H]/N=C/CCCCC(=O)OCC
InChIInChI=1S/C8H15NO2/c1-2-11-8(10)6-4-3-5-7-9/h7,9H,2-6H2,1H3/b9-7+
InChIKeyRKJCAQIUDUSOBX-VQHVLOKHSA-N
MW157.21 g/mol
LogP1.76
Rot. Bonds6

About ethyl 6-iminohexanoate

ethyl 6-iminohexanoate (PubChem CID 54271360) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is ethyl 6-iminohexanoate.

Molecular Properties

Compound Nameethyl 6-iminohexanoate
PubChem CID54271360
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Nameethyl 6-iminohexanoate
SMILES[H]/N=C/CCCCC(=O)OCC
InChIInChI=1S/C8H15NO2/c1-2-11-8(10)6-4-3-5-7-9/h7,9H,2-6H2,1H3/b9-7+
InChIKeyRKJCAQIUDUSOBX-VQHVLOKHSA-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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Related Compounds

Methyl 6-imino-6-methoxyhexanoate
CID 23189824
Ethyl 3-iminohexanoate
CID 21426807
Dodecyl 3-iminopropanoate
CID 53704370
Methyl 3-imino-6-methoxyhexanoate
CID 54113202
Ethyl 5-iminopentanoate
CID 54238217
Hexyl 3-imino-2-methylpropanoate
CID 57044155
Ethyl iminocaproate
CID 86592941
Methyl 9-iminononanoate
CID 87112734
Ethyl 6-ethoxy-6-iminohexanoate
CID 88283313
Ethyl 5-imino-4-methylpentanoate
CID 88419760
Dodecyl 4-iminobutanoate
CID 88729742
Octadecyl 6-iminohexanoate
CID 91420980

Frequently Asked Questions

What is the IUPAC name of ethyl 6-iminohexanoate?
The IUPAC name of ethyl 6-iminohexanoate (CID 54271360) is ethyl 6-iminohexanoate.
What is the SMILES notation for ethyl 6-iminohexanoate?
The canonical SMILES for ethyl 6-iminohexanoate is [H]/N=C/CCCCC(=O)OCC.
What is the InChIKey of ethyl 6-iminohexanoate?
The InChIKey is RKJCAQIUDUSOBX-VQHVLOKHSA-N. The full InChI is InChI=1S/C8H15NO2/c1-2-11-8(10)6-4-3-5-7-9/h7,9H,2-6H2,1H3/b9-7+.
What are the key properties of ethyl 6-iminohexanoate?
ethyl 6-iminohexanoate 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 ethyl 6-iminohexanoate is sourced from PubChem (CID 54271360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).