(2E)-2-(1-hydroxybutylidene)-3-(2-hydroxyphenyl)imino-5,5-dimethylcyclohexan-1-one

C18H23NO3 — CID 135455141

IUPAC(2E)-2-(1-hydroxybutylidene)-3-(2-hydroxyphenyl)imino-5,5-dimethylcyclohexan-1-one
SMILESCCC/C(O)=C1\C(=O)CC(C)(C)C\C1=N/c1ccccc1O
InChIInChI=1S/C18H23NO3/c1-4-7-15(21)17-13(10-18(2,3)11-16(17)22)19-12-8-5-6-9-14(12)20/h5-6,8-9,20-21H,4,7,10-11H2,1-3H3/b17-15+,19-13+
InChIKeyRSDFDFUVMMVUBS-WRLJEMBWSA-N
MW301.39 g/mol
LogP4.47
Rot. Bonds3

About (2E)-2-(1-hydroxybutylidene)-3-(2-hydroxyphenyl)imino-5,5-dimethylcyclohexan-1-one

(2E)-2-(1-hydroxybutylidene)-3-(2-hydroxyphenyl)imino-5,5-dimethylcyclohexan-1-one (PubChem CID 135455141) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is (2E)-2-(1-hydroxybutylidene)-3-(2-hydroxyphenyl)imino-5,5-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name(2E)-2-(1-hydroxybutylidene)-3-(2-hydroxyphenyl)imino-5,5-dimethylcyclohexan-1-one
PubChem CID135455141
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name(2E)-2-(1-hydroxybutylidene)-3-(2-hydroxyphenyl)imino-5,5-dimethylcyclohexan-1-one
SMILESCCC/C(O)=C1\C(=O)CC(C)(C)C\C1=N/c1ccccc1O
InChIInChI=1S/C18H23NO3/c1-4-7-15(21)17-13(10-18(2,3)11-16(17)22)19-12-8-5-6-9-14(12)20/h5-6,8-9,20-21H,4,7,10-11H2,1-3H3/b17-15+,19-13+
InChIKeyRSDFDFUVMMVUBS-WRLJEMBWSA-N
XLogP4.47
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'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 (2E)-2-(1-hydroxybutylidene)-3-(2-hydroxyphenyl)imino-5,5-dimethylcyclohexan-1-one?
The IUPAC name of (2E)-2-(1-hydroxybutylidene)-3-(2-hydroxyphenyl)imino-5,5-dimethylcyclohexan-1-one (CID 135455141) is (2E)-2-(1-hydroxybutylidene)-3-(2-hydroxyphenyl)imino-5,5-dimethylcyclohexan-1-one.
What is the SMILES notation for (2E)-2-(1-hydroxybutylidene)-3-(2-hydroxyphenyl)imino-5,5-dimethylcyclohexan-1-one?
The canonical SMILES for (2E)-2-(1-hydroxybutylidene)-3-(2-hydroxyphenyl)imino-5,5-dimethylcyclohexan-1-one is CCC/C(O)=C1\C(=O)CC(C)(C)C\C1=N/c1ccccc1O.
What is the InChIKey of (2E)-2-(1-hydroxybutylidene)-3-(2-hydroxyphenyl)imino-5,5-dimethylcyclohexan-1-one?
The InChIKey is RSDFDFUVMMVUBS-WRLJEMBWSA-N. The full InChI is InChI=1S/C18H23NO3/c1-4-7-15(21)17-13(10-18(2,3)11-16(17)22)19-12-8-5-6-9-14(12)20/h5-6,8-9,20-21H,4,7,10-11H2,1-3H3/b17-15+,19-13+.
What are the key properties of (2E)-2-(1-hydroxybutylidene)-3-(2-hydroxyphenyl)imino-5,5-dimethylcyclohexan-1-one?
(2E)-2-(1-hydroxybutylidene)-3-(2-hydroxyphenyl)imino-5,5-dimethylcyclohexan-1-one has a molecular weight of 301.39 g/mol, XLogP of 4.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(1-hydroxybutylidene)-3-(2-hydroxyphenyl)imino-5,5-dimethylcyclohexan-1-one is sourced from PubChem (CID 135455141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).