ethyl 2-imino-4,4-dimethylpentanoate

C9H17NO2 — CID 57072474

IUPACethyl 2-imino-4,4-dimethylpentanoate
SMILES[H]/N=C(/CC(C)(C)C)C(=O)OCC
InChIInChI=1S/C9H17NO2/c1-5-12-8(11)7(10)6-9(2,3)4/h10H,5-6H2,1-4H3/b10-7-
InChIKeyMQVNPSSFPXNWED-YFHOEESVSA-N
MW171.24 g/mol
LogP2.01
Rot. Bonds3

About ethyl 2-imino-4,4-dimethylpentanoate

ethyl 2-imino-4,4-dimethylpentanoate (PubChem CID 57072474) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is ethyl 2-imino-4,4-dimethylpentanoate.

Molecular Properties

Compound Nameethyl 2-imino-4,4-dimethylpentanoate
PubChem CID57072474
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Nameethyl 2-imino-4,4-dimethylpentanoate
SMILES[H]/N=C(/CC(C)(C)C)C(=O)OCC
InChIInChI=1S/C9H17NO2/c1-5-12-8(11)7(10)6-9(2,3)4/h10H,5-6H2,1-4H3/b10-7-
InChIKeyMQVNPSSFPXNWED-YFHOEESVSA-N
XLogP2.01
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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 3-fluoro-2-imino-4-methylpentanoate
CID 174619131
Methyl 2-imino-3,3,4-trimethylpentanoate
CID 11745081
ethyl (3E)-3-methoxyimino-4,4-dimethylpentanoate
CID 164673152
Methyl 2-imino-4-methylpentanoate
CID 16184520
Ethyl 3-imino-4-methylpentanoate
CID 21426789
2,2-Dimethylpropyl 3-iminobutanoate
CID 53933428
Butyl 3-iminopentanoate
CID 54158789
3,3-Dimethylbutyl 3-iminobutanoate
CID 54201171
Ethyl 3-imino-2-methylpentanoate
CID 54308795
Propan-2-yl 3-imino-4-methylpentanoate
CID 56980563
Ethyl 3-imino-2,4,4-trimethylpentanoate
CID 57046938

Frequently Asked Questions

What is the IUPAC name of ethyl 2-imino-4,4-dimethylpentanoate?
The IUPAC name of ethyl 2-imino-4,4-dimethylpentanoate (CID 57072474) is ethyl 2-imino-4,4-dimethylpentanoate.
What is the SMILES notation for ethyl 2-imino-4,4-dimethylpentanoate?
The canonical SMILES for ethyl 2-imino-4,4-dimethylpentanoate is [H]/N=C(/CC(C)(C)C)C(=O)OCC.
What is the InChIKey of ethyl 2-imino-4,4-dimethylpentanoate?
The InChIKey is MQVNPSSFPXNWED-YFHOEESVSA-N. The full InChI is InChI=1S/C9H17NO2/c1-5-12-8(11)7(10)6-9(2,3)4/h10H,5-6H2,1-4H3/b10-7-.
What are the key properties of ethyl 2-imino-4,4-dimethylpentanoate?
ethyl 2-imino-4,4-dimethylpentanoate has a molecular weight of 171.24 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-imino-4,4-dimethylpentanoate is sourced from PubChem (CID 57072474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).