propan-2-yl 6-imino-2-methyl-5-oxohexanoate

C10H17NO3 — CID 126555349

IUPACpropan-2-yl 6-imino-2-methyl-5-oxohexanoate
SMILES[H]/N=C/C(=O)CCC(C)C(=O)OC(C)C
InChIInChI=1S/C10H17NO3/c1-7(2)14-10(13)8(3)4-5-9(12)6-11/h6-8,11H,4-5H2,1-3H3/b11-6+
InChIKeyBMEJEGXMKCXXJP-IZZDOVSWSA-N
MW199.25 g/mol
LogP1.57
Rot. Bonds6

About propan-2-yl 6-imino-2-methyl-5-oxohexanoate

propan-2-yl 6-imino-2-methyl-5-oxohexanoate (PubChem CID 126555349) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is propan-2-yl 6-imino-2-methyl-5-oxohexanoate.

Molecular Properties

Compound Namepropan-2-yl 6-imino-2-methyl-5-oxohexanoate
PubChem CID126555349
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Namepropan-2-yl 6-imino-2-methyl-5-oxohexanoate
SMILES[H]/N=C/C(=O)CCC(C)C(=O)OC(C)C
InChIInChI=1S/C10H17NO3/c1-7(2)14-10(13)8(3)4-5-9(12)6-11/h6-8,11H,4-5H2,1-3H3/b11-6+
InChIKeyBMEJEGXMKCXXJP-IZZDOVSWSA-N
XLogP1.57
TPSA67.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-imino-2-methyl-5-oxohexanoate?
The IUPAC name of propan-2-yl 6-imino-2-methyl-5-oxohexanoate (CID 126555349) is propan-2-yl 6-imino-2-methyl-5-oxohexanoate.
What is the SMILES notation for propan-2-yl 6-imino-2-methyl-5-oxohexanoate?
The canonical SMILES for propan-2-yl 6-imino-2-methyl-5-oxohexanoate is [H]/N=C/C(=O)CCC(C)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 6-imino-2-methyl-5-oxohexanoate?
The InChIKey is BMEJEGXMKCXXJP-IZZDOVSWSA-N. The full InChI is InChI=1S/C10H17NO3/c1-7(2)14-10(13)8(3)4-5-9(12)6-11/h6-8,11H,4-5H2,1-3H3/b11-6+.
What are the key properties of propan-2-yl 6-imino-2-methyl-5-oxohexanoate?
propan-2-yl 6-imino-2-methyl-5-oxohexanoate has a molecular weight of 199.25 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-imino-2-methyl-5-oxohexanoate is sourced from PubChem (CID 126555349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).