[4-(butan-2-ylideneamino)oxy-4-oxobutyl] 2,2-dimethylbutanoate

C14H25NO4 — CID 165070105

IUPAC[4-(butan-2-ylideneamino)oxy-4-oxobutyl] 2,2-dimethylbutanoate
SMILESCCC(C)=NOC(=O)CCCOC(=O)C(C)(C)CC
InChIInChI=1S/C14H25NO4/c1-6-11(3)15-19-12(16)9-8-10-18-13(17)14(4,5)7-2/h6-10H2,1-5H3
InChIKeyNGDSJEQZARANGG-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.08
Rot. Bonds8

About [4-(butan-2-ylideneamino)oxy-4-oxobutyl] 2,2-dimethylbutanoate

[4-(butan-2-ylideneamino)oxy-4-oxobutyl] 2,2-dimethylbutanoate (PubChem CID 165070105) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is [4-(butan-2-ylideneamino)oxy-4-oxobutyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[4-(butan-2-ylideneamino)oxy-4-oxobutyl] 2,2-dimethylbutanoate
PubChem CID165070105
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Name[4-(butan-2-ylideneamino)oxy-4-oxobutyl] 2,2-dimethylbutanoate
SMILESCCC(C)=NOC(=O)CCCOC(=O)C(C)(C)CC
InChIInChI=1S/C14H25NO4/c1-6-11(3)15-19-12(16)9-8-10-18-13(17)14(4,5)7-2/h6-10H2,1-5H3
InChIKeyNGDSJEQZARANGG-UHFFFAOYSA-N
XLogP3.08
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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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Frequently Asked Questions

What is the IUPAC name of [4-(butan-2-ylideneamino)oxy-4-oxobutyl] 2,2-dimethylbutanoate?
The IUPAC name of [4-(butan-2-ylideneamino)oxy-4-oxobutyl] 2,2-dimethylbutanoate (CID 165070105) is [4-(butan-2-ylideneamino)oxy-4-oxobutyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [4-(butan-2-ylideneamino)oxy-4-oxobutyl] 2,2-dimethylbutanoate?
The canonical SMILES for [4-(butan-2-ylideneamino)oxy-4-oxobutyl] 2,2-dimethylbutanoate is CCC(C)=NOC(=O)CCCOC(=O)C(C)(C)CC.
What is the InChIKey of [4-(butan-2-ylideneamino)oxy-4-oxobutyl] 2,2-dimethylbutanoate?
The InChIKey is NGDSJEQZARANGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO4/c1-6-11(3)15-19-12(16)9-8-10-18-13(17)14(4,5)7-2/h6-10H2,1-5H3.
What are the key properties of [4-(butan-2-ylideneamino)oxy-4-oxobutyl] 2,2-dimethylbutanoate?
[4-(butan-2-ylideneamino)oxy-4-oxobutyl] 2,2-dimethylbutanoate has a molecular weight of 271.36 g/mol, XLogP of 3.08, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(butan-2-ylideneamino)oxy-4-oxobutyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 165070105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).