3,7-dimethyl-N-propan-2-yloct-6-en-1-imine oxide

C13H25NO — CID 170783231

IUPAC3,7-dimethyl-N-propan-2-yloct-6-en-1-imine oxide
SMILESCC(C)=CCCC(C)CC=[N+]([O-])C(C)C
InChIInChI=1S/C13H25NO/c1-11(2)7-6-8-13(5)9-10-14(15)12(3)4/h7,10,12-13H,6,8-9H2,1-5H3
InChIKeyHAZUDHJSVOOSMD-UHFFFAOYSA-N
MW211.35 g/mol
LogP3.75
Rot. Bonds6

About 3,7-dimethyl-N-propan-2-yloct-6-en-1-imine oxide

3,7-dimethyl-N-propan-2-yloct-6-en-1-imine oxide (PubChem CID 170783231) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is 3,7-dimethyl-N-propan-2-yloct-6-en-1-imine oxide.

Molecular Properties

Compound Name3,7-dimethyl-N-propan-2-yloct-6-en-1-imine oxide
PubChem CID170783231
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name3,7-dimethyl-N-propan-2-yloct-6-en-1-imine oxide
SMILESCC(C)=CCCC(C)CC=[N+]([O-])C(C)C
InChIInChI=1S/C13H25NO/c1-11(2)7-6-8-13(5)9-10-14(15)12(3)4/h7,10,12-13H,6,8-9H2,1-5H3
InChIKeyHAZUDHJSVOOSMD-UHFFFAOYSA-N
XLogP3.75
TPSA26.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 53.75
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 3,7-dimethyl-N-propan-2-yloct-6-en-1-imine oxide?
The IUPAC name of 3,7-dimethyl-N-propan-2-yloct-6-en-1-imine oxide (CID 170783231) is 3,7-dimethyl-N-propan-2-yloct-6-en-1-imine oxide.
What is the SMILES notation for 3,7-dimethyl-N-propan-2-yloct-6-en-1-imine oxide?
The canonical SMILES for 3,7-dimethyl-N-propan-2-yloct-6-en-1-imine oxide is CC(C)=CCCC(C)CC=[N+]([O-])C(C)C.
What is the InChIKey of 3,7-dimethyl-N-propan-2-yloct-6-en-1-imine oxide?
The InChIKey is HAZUDHJSVOOSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO/c1-11(2)7-6-8-13(5)9-10-14(15)12(3)4/h7,10,12-13H,6,8-9H2,1-5H3.
What are the key properties of 3,7-dimethyl-N-propan-2-yloct-6-en-1-imine oxide?
3,7-dimethyl-N-propan-2-yloct-6-en-1-imine oxide has a molecular weight of 211.35 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-N-propan-2-yloct-6-en-1-imine oxide is sourced from PubChem (CID 170783231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).