ethyl 3-imino-5-methylhexanoate

C9H17NO2 — CID 91117003

IUPACethyl 3-imino-5-methylhexanoate
SMILES[H]/N=C(/CC(=O)OCC)CC(C)C
InChIInChI=1S/C9H17NO2/c1-4-12-9(11)6-8(10)5-7(2)3/h7,10H,4-6H2,1-3H3/b10-8+
InChIKeyDSNXFTPNQJYTBK-CSKARUKUSA-N
MW171.24 g/mol
LogP2.01
Rot. Bonds5

About ethyl 3-imino-5-methylhexanoate

ethyl 3-imino-5-methylhexanoate (PubChem CID 91117003) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is ethyl 3-imino-5-methylhexanoate.

Molecular Properties

Compound Nameethyl 3-imino-5-methylhexanoate
PubChem CID91117003
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Nameethyl 3-imino-5-methylhexanoate
SMILES[H]/N=C(/CC(=O)OCC)CC(C)C
InChIInChI=1S/C9H17NO2/c1-4-12-9(11)6-8(10)5-7(2)3/h7,10H,4-6H2,1-3H3/b10-8+
InChIKeyDSNXFTPNQJYTBK-CSKARUKUSA-N
XLogP2.01
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-ethyl-2-iminopentanoate
CID 57118574
Ethyl 2-cyano-4-ethyl-3-iminohexanoate
CID 90862001
Ethyl 2-diazo-5-methylhexanoate
CID 74932000
Diethyl 2,5-dicyano-3,4-diiminohexanedioate
CID 240018
Ethyl 3-imino-4-methylpentanoate
CID 21426789
Ethyl 3-iminohexanoate
CID 21426807
Ethyl 2-iminocyclopentanecarboxylate
CID 23344256
ethyl 2-(C-ethoxycarbonimidoyl)hexanoate
CID 53726569
Hexyl 3-iminobutanoate
CID 53983404
Methyl 3-imino-6-methoxyhexanoate
CID 54113202
2-Methoxyethyl 3-iminohexanoate
CID 54191780
Ethyl 3-imino-2-methylpentanoate
CID 54308795

Frequently Asked Questions

What is the IUPAC name of ethyl 3-imino-5-methylhexanoate?
The IUPAC name of ethyl 3-imino-5-methylhexanoate (CID 91117003) is ethyl 3-imino-5-methylhexanoate.
What is the SMILES notation for ethyl 3-imino-5-methylhexanoate?
The canonical SMILES for ethyl 3-imino-5-methylhexanoate is [H]/N=C(/CC(=O)OCC)CC(C)C.
What is the InChIKey of ethyl 3-imino-5-methylhexanoate?
The InChIKey is DSNXFTPNQJYTBK-CSKARUKUSA-N. The full InChI is InChI=1S/C9H17NO2/c1-4-12-9(11)6-8(10)5-7(2)3/h7,10H,4-6H2,1-3H3/b10-8+.
What are the key properties of ethyl 3-imino-5-methylhexanoate?
ethyl 3-imino-5-methylhexanoate has a molecular weight of 171.24 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-imino-5-methylhexanoate is sourced from PubChem (CID 91117003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).