(methylideneamino) 2,2-dimethylpropanoate

C6H11NO2 — CID 141484489

IUPAC(methylideneamino) 2,2-dimethylpropanoate
SMILESC=NOC(=O)C(C)(C)C
InChIInChI=1S/C6H11NO2/c1-6(2,3)5(8)9-7-4/h4H2,1-3H3
InChIKeyPKYWSQCQCYKSAA-UHFFFAOYSA-N
MW129.16 g/mol
LogP1.19
Rot. Bonds1

About (methylideneamino) 2,2-dimethylpropanoate

(methylideneamino) 2,2-dimethylpropanoate (PubChem CID 141484489) has the molecular formula C6H11NO2 and a molecular weight of 129.16 g/mol. Its IUPAC name is (methylideneamino) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(methylideneamino) 2,2-dimethylpropanoate
PubChem CID141484489
Molecular FormulaC6H11NO2
Molecular Weight129.16 g/mol
Exact Mass129.08
IUPAC Name(methylideneamino) 2,2-dimethylpropanoate
SMILESC=NOC(=O)C(C)(C)C
InChIInChI=1S/C6H11NO2/c1-6(2,3)5(8)9-7-4/h4H2,1-3H3
InChIKeyPKYWSQCQCYKSAA-UHFFFAOYSA-N
XLogP1.19
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

[(E)-ethylideneamino] 2,2-dimethylpropanoate
CID 166590786
[(E)-3-oxobutan-2-ylideneamino] 2,2-dimethylpropanoate
CID 162411492
CID 102335903
CID 102335903
3-(methylideneamino)oxybut-3-en-2-one
CID 144823891
ethene;ethenyl 2,2-dimethylpropanoate
CID 159810443
2,2-dimethylpropanoyloxysulfanyl 2,2-dimethylpropanoate
CID 54093777
[2-(iodocarbamoyl)-2-(methylidenecarbamoyl)butyl] 2,2-dimethylpropanoate
CID 163942816
tris(2,2-dimethylpropanoyloxymethyl 2,2-dimethylpropanoate);yttrium(3+)
CID 177408778
acetyl 2,2-dimethylpropanoate;silver
CID 146467098
acetic acid;ethenyl 2,2-dimethylpropanoate
CID 162337931
carbamic acid;2,2-dimethylpropyl 2,2-dimethylpropanoate
CID 175568582
1-oxopropan-2-yl 2,2-dimethylpropanoate
CID 87537011

Frequently Asked Questions

What is the IUPAC name of (methylideneamino) 2,2-dimethylpropanoate?
The IUPAC name of (methylideneamino) 2,2-dimethylpropanoate (CID 141484489) is (methylideneamino) 2,2-dimethylpropanoate.
What is the SMILES notation for (methylideneamino) 2,2-dimethylpropanoate?
The canonical SMILES for (methylideneamino) 2,2-dimethylpropanoate is C=NOC(=O)C(C)(C)C.
What is the InChIKey of (methylideneamino) 2,2-dimethylpropanoate?
The InChIKey is PKYWSQCQCYKSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2/c1-6(2,3)5(8)9-7-4/h4H2,1-3H3.
What are the key properties of (methylideneamino) 2,2-dimethylpropanoate?
(methylideneamino) 2,2-dimethylpropanoate has a molecular weight of 129.16 g/mol, XLogP of 1.19, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (methylideneamino) 2,2-dimethylpropanoate is sourced from PubChem (CID 141484489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).