2-methylpropyl 3-oxopentanimidate

C9H17NO2 — CID 137470668

IUPAC2-methylpropyl 3-oxopentanimidate
SMILES[H]/N=C(/CC(=O)CC)OCC(C)C
InChIInChI=1S/C9H17NO2/c1-4-8(11)5-9(10)12-6-7(2)3/h7,10H,4-6H2,1-3H3/b10-9-
InChIKeyAHRRQDJDHQTPIK-KTKRTIGZSA-N
MW171.24 g/mol
LogP2.01
Rot. Bonds5

About 2-methylpropyl 3-oxopentanimidate

2-methylpropyl 3-oxopentanimidate (PubChem CID 137470668) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 2-methylpropyl 3-oxopentanimidate.

Molecular Properties

Compound Name2-methylpropyl 3-oxopentanimidate
PubChem CID137470668
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name2-methylpropyl 3-oxopentanimidate
SMILES[H]/N=C(/CC(=O)CC)OCC(C)C
InChIInChI=1S/C9H17NO2/c1-4-8(11)5-9(10)12-6-7(2)3/h7,10H,4-6H2,1-3H3/b10-9-
InChIKeyAHRRQDJDHQTPIK-KTKRTIGZSA-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'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methylbutane;5-methylhexan-3-one;methyl 3-methylbutanimidate
CID 158794744
2-methylpropyl 2-iminopropanoate
CID 91480020
ethyl 3-ethoxy-3-iminopropanoate;propanoic acid;hydrochloride
CID 160619856
2-methylpropyl 3-oxohexanoate
CID 162232006
2-methylpropyl cyclopropanecarboxylate
CID 549520
2-methylpropyl N-hydroxycarbamate
CID 22467
2-methylpropyl N-ethoxycarbamate
CID 115575426
CID 136863386
CID 136863386
2-methylpropyl acetate;hydrate
CID 86585368
2-methylpropyl 2,2-diethylbutanoate
CID 139972882
3-methoxy-4-(2-methylpropoxy)hex-3-ene
CID 123264499
2-methylpropyl N-propan-2-ylcarbamate
CID 20815988

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-oxopentanimidate?
The IUPAC name of 2-methylpropyl 3-oxopentanimidate (CID 137470668) is 2-methylpropyl 3-oxopentanimidate.
What is the SMILES notation for 2-methylpropyl 3-oxopentanimidate?
The canonical SMILES for 2-methylpropyl 3-oxopentanimidate is [H]/N=C(/CC(=O)CC)OCC(C)C.
What is the InChIKey of 2-methylpropyl 3-oxopentanimidate?
The InChIKey is AHRRQDJDHQTPIK-KTKRTIGZSA-N. The full InChI is InChI=1S/C9H17NO2/c1-4-8(11)5-9(10)12-6-7(2)3/h7,10H,4-6H2,1-3H3/b10-9-.
What are the key properties of 2-methylpropyl 3-oxopentanimidate?
2-methylpropyl 3-oxopentanimidate 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 2-methylpropyl 3-oxopentanimidate is sourced from PubChem (CID 137470668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).