2-(1-hydroxybutylidene)-3-(2-hydroxyethylimino)-5,5-dimethylcyclohexan-1-one

C14H23NO3 — CID 135444516

IUPAC2-(1-hydroxybutylidene)-3-(2-hydroxyethylimino)-5,5-dimethylcyclohexan-1-one
SMILESCCCC(O)=C1C(=O)CC(C)(C)C/C1=N\CCO
InChIInChI=1S/C14H23NO3/c1-4-5-11(17)13-10(15-6-7-16)8-14(2,3)9-12(13)18/h16-17H,4-9H2,1-3H3/b13-11?,15-10+
InChIKeyOMKGAGVHWAQYLL-YOWHGIJFSA-N
MW253.34 g/mol
LogP2.42
Rot. Bonds4

About 2-(1-hydroxybutylidene)-3-(2-hydroxyethylimino)-5,5-dimethylcyclohexan-1-one

2-(1-hydroxybutylidene)-3-(2-hydroxyethylimino)-5,5-dimethylcyclohexan-1-one (PubChem CID 135444516) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is 2-(1-hydroxybutylidene)-3-(2-hydroxyethylimino)-5,5-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name2-(1-hydroxybutylidene)-3-(2-hydroxyethylimino)-5,5-dimethylcyclohexan-1-one
PubChem CID135444516
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name2-(1-hydroxybutylidene)-3-(2-hydroxyethylimino)-5,5-dimethylcyclohexan-1-one
SMILESCCCC(O)=C1C(=O)CC(C)(C)C/C1=N\CCO
InChIInChI=1S/C14H23NO3/c1-4-5-11(17)13-10(15-6-7-16)8-14(2,3)9-12(13)18/h16-17H,4-9H2,1-3H3/b13-11?,15-10+
InChIKeyOMKGAGVHWAQYLL-YOWHGIJFSA-N
XLogP2.42
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxybutylidene)-3-(2-hydroxyethylimino)-5,5-dimethylcyclohexan-1-one?
The IUPAC name of 2-(1-hydroxybutylidene)-3-(2-hydroxyethylimino)-5,5-dimethylcyclohexan-1-one (CID 135444516) is 2-(1-hydroxybutylidene)-3-(2-hydroxyethylimino)-5,5-dimethylcyclohexan-1-one.
What is the SMILES notation for 2-(1-hydroxybutylidene)-3-(2-hydroxyethylimino)-5,5-dimethylcyclohexan-1-one?
The canonical SMILES for 2-(1-hydroxybutylidene)-3-(2-hydroxyethylimino)-5,5-dimethylcyclohexan-1-one is CCCC(O)=C1C(=O)CC(C)(C)C/C1=N\CCO.
What is the InChIKey of 2-(1-hydroxybutylidene)-3-(2-hydroxyethylimino)-5,5-dimethylcyclohexan-1-one?
The InChIKey is OMKGAGVHWAQYLL-YOWHGIJFSA-N. The full InChI is InChI=1S/C14H23NO3/c1-4-5-11(17)13-10(15-6-7-16)8-14(2,3)9-12(13)18/h16-17H,4-9H2,1-3H3/b13-11?,15-10+.
What are the key properties of 2-(1-hydroxybutylidene)-3-(2-hydroxyethylimino)-5,5-dimethylcyclohexan-1-one?
2-(1-hydroxybutylidene)-3-(2-hydroxyethylimino)-5,5-dimethylcyclohexan-1-one has a molecular weight of 253.34 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxybutylidene)-3-(2-hydroxyethylimino)-5,5-dimethylcyclohexan-1-one is sourced from PubChem (CID 135444516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).