butyl 2-(3-hydroxyiminocyclohexyl)acetate

C12H21NO3 — CID 88779094

IUPACbutyl 2-(3-hydroxyiminocyclohexyl)acetate
SMILESCCCCOC(=O)CC1CCCC(=NO)C1
InChIInChI=1S/C12H21NO3/c1-2-3-7-16-12(14)9-10-5-4-6-11(8-10)13-15/h10,15H,2-9H2,1H3
InChIKeyPLIWGKMDRPVIQZ-UHFFFAOYSA-N
MW227.30 g/mol
LogP2.74
Rot. Bonds5

About butyl 2-(3-hydroxyiminocyclohexyl)acetate

butyl 2-(3-hydroxyiminocyclohexyl)acetate (PubChem CID 88779094) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is butyl 2-(3-hydroxyiminocyclohexyl)acetate.

Molecular Properties

Compound Namebutyl 2-(3-hydroxyiminocyclohexyl)acetate
PubChem CID88779094
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Namebutyl 2-(3-hydroxyiminocyclohexyl)acetate
SMILESCCCCOC(=O)CC1CCCC(=NO)C1
InChIInChI=1S/C12H21NO3/c1-2-3-7-16-12(14)9-10-5-4-6-11(8-10)13-15/h10,15H,2-9H2,1H3
InChIKeyPLIWGKMDRPVIQZ-UHFFFAOYSA-N
XLogP2.74
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 butyl 2-(3-hydroxyiminocyclohexyl)acetate?
The IUPAC name of butyl 2-(3-hydroxyiminocyclohexyl)acetate (CID 88779094) is butyl 2-(3-hydroxyiminocyclohexyl)acetate.
What is the SMILES notation for butyl 2-(3-hydroxyiminocyclohexyl)acetate?
The canonical SMILES for butyl 2-(3-hydroxyiminocyclohexyl)acetate is CCCCOC(=O)CC1CCCC(=NO)C1.
What is the InChIKey of butyl 2-(3-hydroxyiminocyclohexyl)acetate?
The InChIKey is PLIWGKMDRPVIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-2-3-7-16-12(14)9-10-5-4-6-11(8-10)13-15/h10,15H,2-9H2,1H3.
What are the key properties of butyl 2-(3-hydroxyiminocyclohexyl)acetate?
butyl 2-(3-hydroxyiminocyclohexyl)acetate has a molecular weight of 227.30 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(3-hydroxyiminocyclohexyl)acetate is sourced from PubChem (CID 88779094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).