[(E)-(4-methyl-3-oxopentan-2-ylidene)amino] acetate

C8H13NO3 — CID 162411014

IUPAC[(E)-(4-methyl-3-oxopentan-2-ylidene)amino] acetate
SMILESCC(=O)O/N=C(\C)C(=O)C(C)C
InChIInChI=1S/C8H13NO3/c1-5(2)8(11)6(3)9-12-7(4)10/h5H,1-4H3/b9-6+
InChIKeyLIMCBFOMJOEEPC-RMKNXTFCSA-N
MW171.20 g/mol
LogP1.15
Rot. Bonds3

About [(E)-(4-methyl-3-oxopentan-2-ylidene)amino] acetate

[(E)-(4-methyl-3-oxopentan-2-ylidene)amino] acetate (PubChem CID 162411014) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is [(E)-(4-methyl-3-oxopentan-2-ylidene)amino] acetate.

Molecular Properties

Compound Name[(E)-(4-methyl-3-oxopentan-2-ylidene)amino] acetate
PubChem CID162411014
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name[(E)-(4-methyl-3-oxopentan-2-ylidene)amino] acetate
SMILESCC(=O)O/N=C(\C)C(=O)C(C)C
InChIInChI=1S/C8H13NO3/c1-5(2)8(11)6(3)9-12-7(4)10/h5H,1-4H3/b9-6+
InChIKeyLIMCBFOMJOEEPC-RMKNXTFCSA-N
XLogP1.15
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2,4-dimethylpentan-3-ylideneamino) acetate
CID 129117701
[(Z)-3-oxobutan-2-ylideneamino] acetate
CID 5385838
[(Z)-2,2,4-trimethylpentan-3-ylideneamino] acetate
CID 129117712
(4-methylpentan-2-ylideneamino) acetate
CID 59413828
[(E)-3,4-dioxohexan-2-ylideneamino] acetate
CID 88531746
acetyl 3-methyl-2-oxobutanoate
CID 154209478
CID 162314144
CID 162314144
[(3-acetyloxyimino-4-oxohexan-2-ylidene)amino] acetate
CID 173378652
(1-ethoxypropylideneamino) acetate
CID 157010726
[(E)-3-methylbutan-2-ylideneamino] carbamate
CID 143595167
(Z)-4,5-diamino-2-methylhex-4-en-3-one
CID 163437311
ethyl (2E)-2-acetyloxyimino-3-oxobutanoate
CID 5355495

Frequently Asked Questions

What is the IUPAC name of [(E)-(4-methyl-3-oxopentan-2-ylidene)amino] acetate?
The IUPAC name of [(E)-(4-methyl-3-oxopentan-2-ylidene)amino] acetate (CID 162411014) is [(E)-(4-methyl-3-oxopentan-2-ylidene)amino] acetate.
What is the SMILES notation for [(E)-(4-methyl-3-oxopentan-2-ylidene)amino] acetate?
The canonical SMILES for [(E)-(4-methyl-3-oxopentan-2-ylidene)amino] acetate is CC(=O)O/N=C(\C)C(=O)C(C)C.
What is the InChIKey of [(E)-(4-methyl-3-oxopentan-2-ylidene)amino] acetate?
The InChIKey is LIMCBFOMJOEEPC-RMKNXTFCSA-N. The full InChI is InChI=1S/C8H13NO3/c1-5(2)8(11)6(3)9-12-7(4)10/h5H,1-4H3/b9-6+.
What are the key properties of [(E)-(4-methyl-3-oxopentan-2-ylidene)amino] acetate?
[(E)-(4-methyl-3-oxopentan-2-ylidene)amino] acetate has a molecular weight of 171.20 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(4-methyl-3-oxopentan-2-ylidene)amino] acetate is sourced from PubChem (CID 162411014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).