(pentan-3-ylideneamino) acetate

C7H13NO2 — CID 12670570

IUPAC(pentan-3-ylideneamino) acetate
SMILESCCC(CC)=NOC(C)=O
InChIInChI=1S/C7H13NO2/c1-4-7(5-2)8-10-6(3)9/h4-5H2,1-3H3
InChIKeyJYRKWXQBMIICBI-UHFFFAOYSA-N
MW143.19 g/mol
LogP1.73
Rot. Bonds3

About (pentan-3-ylideneamino) acetate

(pentan-3-ylideneamino) acetate (PubChem CID 12670570) has the molecular formula C7H13NO2 and a molecular weight of 143.19 g/mol. Its IUPAC name is (pentan-3-ylideneamino) acetate.

Molecular Properties

Compound Name(pentan-3-ylideneamino) acetate
PubChem CID12670570
Molecular FormulaC7H13NO2
Molecular Weight143.19 g/mol
Exact Mass143.09
IUPAC Name(pentan-3-ylideneamino) acetate
SMILESCCC(CC)=NOC(C)=O
InChIInChI=1S/C7H13NO2/c1-4-7(5-2)8-10-6(3)9/h4-5H2,1-3H3
InChIKeyJYRKWXQBMIICBI-UHFFFAOYSA-N
XLogP1.73
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.19
LogP ≤ 51.73
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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Frequently Asked Questions

What is the IUPAC name of (pentan-3-ylideneamino) acetate?
The IUPAC name of (pentan-3-ylideneamino) acetate (CID 12670570) is (pentan-3-ylideneamino) acetate.
What is the SMILES notation for (pentan-3-ylideneamino) acetate?
The canonical SMILES for (pentan-3-ylideneamino) acetate is CCC(CC)=NOC(C)=O.
What is the InChIKey of (pentan-3-ylideneamino) acetate?
The InChIKey is JYRKWXQBMIICBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2/c1-4-7(5-2)8-10-6(3)9/h4-5H2,1-3H3.
What are the key properties of (pentan-3-ylideneamino) acetate?
(pentan-3-ylideneamino) acetate has a molecular weight of 143.19 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (pentan-3-ylideneamino) acetate is sourced from PubChem (CID 12670570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).