7-hydroxy-3,7-dimethyl-N-propan-2-yloctan-1-imine oxide

C13H27NO2 — CID 170783226

IUPAC7-hydroxy-3,7-dimethyl-N-propan-2-yloctan-1-imine oxide
SMILESCC(C/C=[N+](\[O-])C(C)C)CCCC(C)(C)O
InChIInChI=1S/C13H27NO2/c1-11(2)14(16)10-8-12(3)7-6-9-13(4,5)15/h10-12,15H,6-9H2,1-5H3/b14-10-
InChIKeyQMBMIPSZZRAKOZ-UVTDQMKNSA-N
MW229.36 g/mol
LogP2.94
Rot. Bonds7

About 7-hydroxy-3,7-dimethyl-N-propan-2-yloctan-1-imine oxide

7-hydroxy-3,7-dimethyl-N-propan-2-yloctan-1-imine oxide (PubChem CID 170783226) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is 7-hydroxy-3,7-dimethyl-N-propan-2-yloctan-1-imine oxide.

Molecular Properties

Compound Name7-hydroxy-3,7-dimethyl-N-propan-2-yloctan-1-imine oxide
PubChem CID170783226
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Name7-hydroxy-3,7-dimethyl-N-propan-2-yloctan-1-imine oxide
SMILESCC(C/C=[N+](\[O-])C(C)C)CCCC(C)(C)O
InChIInChI=1S/C13H27NO2/c1-11(2)14(16)10-8-12(3)7-6-9-13(4,5)15/h10-12,15H,6-9H2,1-5H3/b14-10-
InChIKeyQMBMIPSZZRAKOZ-UVTDQMKNSA-N
XLogP2.94
TPSA46.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(6R,8Z)-8-hydroxyimino-2,6-dimethyloctan-2-ol
CID 98575417
2,6-dimethyl-9-nitrodecane-2,8-diol
CID 11770747
9-amino-2,6-dimethylnonan-2-ol
CID 55254540
2,6-dimethyldec-9-en-2-ol
CID 154162071
2,8-dimethyldecan-2-ol
CID 122367233
9-hydroxy-5,9-dimethyldecanoic acid
CID 170558406
(1S,3R)-1,7-dihydroxy-3,7-dimethyloctane-1-sulfonate
CID 2027692
sodium 1,7-dihydroxy-3,7-dimethyloctane-1-sulfonate
CID 24797624
3-(hydroxymethyl)-7,11,15-trimethylhexadec-2-ene-1,15-diol
CID 78200754
2-amino-5,9-dimethyldecane-1,9-diol;hydrochloride
CID 170893103
2,5-dimethylhexan-2-ol;ethene
CID 144803935
(6R)-2,6,8-trimethyl-7-propan-2-ylnonan-2-ol
CID 59038713

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-3,7-dimethyl-N-propan-2-yloctan-1-imine oxide?
The IUPAC name of 7-hydroxy-3,7-dimethyl-N-propan-2-yloctan-1-imine oxide (CID 170783226) is 7-hydroxy-3,7-dimethyl-N-propan-2-yloctan-1-imine oxide.
What is the SMILES notation for 7-hydroxy-3,7-dimethyl-N-propan-2-yloctan-1-imine oxide?
The canonical SMILES for 7-hydroxy-3,7-dimethyl-N-propan-2-yloctan-1-imine oxide is CC(C/C=[N+](\[O-])C(C)C)CCCC(C)(C)O.
What is the InChIKey of 7-hydroxy-3,7-dimethyl-N-propan-2-yloctan-1-imine oxide?
The InChIKey is QMBMIPSZZRAKOZ-UVTDQMKNSA-N. The full InChI is InChI=1S/C13H27NO2/c1-11(2)14(16)10-8-12(3)7-6-9-13(4,5)15/h10-12,15H,6-9H2,1-5H3/b14-10-.
What are the key properties of 7-hydroxy-3,7-dimethyl-N-propan-2-yloctan-1-imine oxide?
7-hydroxy-3,7-dimethyl-N-propan-2-yloctan-1-imine oxide has a molecular weight of 229.36 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-3,7-dimethyl-N-propan-2-yloctan-1-imine oxide is sourced from PubChem (CID 170783226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).