(3Z)-2-butyl-3-hydroxyimino-1,5,5-trimethylcyclohexan-1-ol

C13H25NO2 — CID 134992590

IUPAC(3Z)-2-butyl-3-hydroxyimino-1,5,5-trimethylcyclohexan-1-ol
SMILESCCCCC1/C(=N\O)CC(C)(C)CC1(C)O
InChIInChI=1S/C13H25NO2/c1-5-6-7-10-11(14-16)8-12(2,3)9-13(10,4)15/h10,15-16H,5-9H2,1-4H3/b14-11-
InChIKeyOQZSRCHUCROAIR-KAMYIIQDSA-N
MW227.35 g/mol
LogP3.19
Rot. Bonds3

About (3Z)-2-butyl-3-hydroxyimino-1,5,5-trimethylcyclohexan-1-ol

(3Z)-2-butyl-3-hydroxyimino-1,5,5-trimethylcyclohexan-1-ol (PubChem CID 134992590) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is (3Z)-2-butyl-3-hydroxyimino-1,5,5-trimethylcyclohexan-1-ol.

Molecular Properties

Compound Name(3Z)-2-butyl-3-hydroxyimino-1,5,5-trimethylcyclohexan-1-ol
PubChem CID134992590
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name(3Z)-2-butyl-3-hydroxyimino-1,5,5-trimethylcyclohexan-1-ol
SMILESCCCCC1/C(=N\O)CC(C)(C)CC1(C)O
InChIInChI=1S/C13H25NO2/c1-5-6-7-10-11(14-16)8-12(2,3)9-13(10,4)15/h10,15-16H,5-9H2,1-4H3/b14-11-
InChIKeyOQZSRCHUCROAIR-KAMYIIQDSA-N
XLogP3.19
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

2-Hydroxy-2,6,6-trimethyl-norpinan-3-one oxime
CID 9571413
(1S,2S,3E,5S)-3-hydroxyimino-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
CID 11084534
(1R,2R,3E,5R)-3-hydroxyimino-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
CID 14570354
(4E,5R,9S,10S)-10-butyl-4-hydroxyiminospiro[4.5]decan-9-ol
CID 134852422
4-Methoxy-1,5,6,7-tetramethylbicyclo(2.2.2)octan-2-one oxime
CID 9603729
(1S,2R,3Z,5S)-3-hydroxyimino-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
CID 11912606
(1R,2S)-3-hydroxyimino-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
CID 139688690
2-Hydroxyimino-1-methyl-6-pentylcyclohexan-1-ol
CID 174999126
Bicyclo[3.1.1]heptan-3-one, 2-hydroxy-2,6,6-trimethyl-, oxime
CID 376020
(3Z)-3-hydroxyimino-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
CID 5465599
(1S,2R,3Z,5R)-3-hydroxyimino-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
CID 7675112
(1R,2R,3Z,5S)-3-hydroxyimino-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
CID 7675245

Frequently Asked Questions

What is the IUPAC name of (3Z)-2-butyl-3-hydroxyimino-1,5,5-trimethylcyclohexan-1-ol?
The IUPAC name of (3Z)-2-butyl-3-hydroxyimino-1,5,5-trimethylcyclohexan-1-ol (CID 134992590) is (3Z)-2-butyl-3-hydroxyimino-1,5,5-trimethylcyclohexan-1-ol.
What is the SMILES notation for (3Z)-2-butyl-3-hydroxyimino-1,5,5-trimethylcyclohexan-1-ol?
The canonical SMILES for (3Z)-2-butyl-3-hydroxyimino-1,5,5-trimethylcyclohexan-1-ol is CCCCC1/C(=N\O)CC(C)(C)CC1(C)O.
What is the InChIKey of (3Z)-2-butyl-3-hydroxyimino-1,5,5-trimethylcyclohexan-1-ol?
The InChIKey is OQZSRCHUCROAIR-KAMYIIQDSA-N. The full InChI is InChI=1S/C13H25NO2/c1-5-6-7-10-11(14-16)8-12(2,3)9-13(10,4)15/h10,15-16H,5-9H2,1-4H3/b14-11-.
What are the key properties of (3Z)-2-butyl-3-hydroxyimino-1,5,5-trimethylcyclohexan-1-ol?
(3Z)-2-butyl-3-hydroxyimino-1,5,5-trimethylcyclohexan-1-ol has a molecular weight of 227.35 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-2-butyl-3-hydroxyimino-1,5,5-trimethylcyclohexan-1-ol is sourced from PubChem (CID 134992590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).