N-(2,2-dimethylpent-4-enyl)butan-1-imine oxide

C11H21NO — CID 121222255

IUPACN-(2,2-dimethylpent-4-enyl)butan-1-imine oxide
SMILESC=CCC(C)(C)C/[N+]([O-])=C/CCC
InChIInChI=1S/C11H21NO/c1-5-7-9-12(13)10-11(3,4)8-6-2/h6,9H,2,5,7-8,10H2,1,3-4H3/b12-9-
InChIKeyAYCRHKRTAYWUNS-XFXZXTDPSA-N
MW183.29 g/mol
LogP2.97
Rot. Bonds6

About N-(2,2-dimethylpent-4-enyl)butan-1-imine oxide

N-(2,2-dimethylpent-4-enyl)butan-1-imine oxide (PubChem CID 121222255) has the molecular formula C11H21NO and a molecular weight of 183.29 g/mol. Its IUPAC name is N-(2,2-dimethylpent-4-enyl)butan-1-imine oxide.

Molecular Properties

Compound NameN-(2,2-dimethylpent-4-enyl)butan-1-imine oxide
PubChem CID121222255
Molecular FormulaC11H21NO
Molecular Weight183.29 g/mol
Exact Mass183.16
IUPAC NameN-(2,2-dimethylpent-4-enyl)butan-1-imine oxide
SMILESC=CCC(C)(C)C/[N+]([O-])=C/CCC
InChIInChI=1S/C11H21NO/c1-5-7-9-12(13)10-11(3,4)8-6-2/h6,9H,2,5,7-8,10H2,1,3-4H3/b12-9-
InChIKeyAYCRHKRTAYWUNS-XFXZXTDPSA-N
XLogP2.97
TPSA26.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.29
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylpent-4-enyl)butan-1-imine oxide?
The IUPAC name of N-(2,2-dimethylpent-4-enyl)butan-1-imine oxide (CID 121222255) is N-(2,2-dimethylpent-4-enyl)butan-1-imine oxide.
What is the SMILES notation for N-(2,2-dimethylpent-4-enyl)butan-1-imine oxide?
The canonical SMILES for N-(2,2-dimethylpent-4-enyl)butan-1-imine oxide is C=CCC(C)(C)C/[N+]([O-])=C/CCC.
What is the InChIKey of N-(2,2-dimethylpent-4-enyl)butan-1-imine oxide?
The InChIKey is AYCRHKRTAYWUNS-XFXZXTDPSA-N. The full InChI is InChI=1S/C11H21NO/c1-5-7-9-12(13)10-11(3,4)8-6-2/h6,9H,2,5,7-8,10H2,1,3-4H3/b12-9-.
What are the key properties of N-(2,2-dimethylpent-4-enyl)butan-1-imine oxide?
N-(2,2-dimethylpent-4-enyl)butan-1-imine oxide has a molecular weight of 183.29 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylpent-4-enyl)butan-1-imine oxide is sourced from PubChem (CID 121222255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).