3-(1-hydroxybutan-2-ylimino)-2-(1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one

C16H27NO3 — CID 135401878

IUPAC3-(1-hydroxybutan-2-ylimino)-2-(1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one
SMILESCCCC(O)=C1C(=O)CC(C)(C)C/C1=N\C(CC)CO
InChIInChI=1S/C16H27NO3/c1-5-7-13(19)15-12(17-11(6-2)10-18)8-16(3,4)9-14(15)20/h11,18-19H,5-10H2,1-4H3/b15-13?,17-12+
InChIKeySZCSFSJRCCNKJD-FWILJLHHSA-N
MW281.40 g/mol
LogP3.20
Rot. Bonds5

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

3-(1-hydroxybutan-2-ylimino)-2-(1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one (PubChem CID 135401878) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 3-(1-hydroxybutan-2-ylimino)-2-(1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name3-(1-hydroxybutan-2-ylimino)-2-(1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one
PubChem CID135401878
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name3-(1-hydroxybutan-2-ylimino)-2-(1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one
SMILESCCCC(O)=C1C(=O)CC(C)(C)C/C1=N\C(CC)CO
InChIInChI=1S/C16H27NO3/c1-5-7-13(19)15-12(17-11(6-2)10-18)8-16(3,4)9-14(15)20/h11,18-19H,5-10H2,1-4H3/b15-13?,17-12+
InChIKeySZCSFSJRCCNKJD-FWILJLHHSA-N
XLogP3.20
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.20
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 3-(1-hydroxybutan-2-ylimino)-2-(1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one?
The IUPAC name of 3-(1-hydroxybutan-2-ylimino)-2-(1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one (CID 135401878) is 3-(1-hydroxybutan-2-ylimino)-2-(1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one.
What is the SMILES notation for 3-(1-hydroxybutan-2-ylimino)-2-(1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one?
The canonical SMILES for 3-(1-hydroxybutan-2-ylimino)-2-(1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one is CCCC(O)=C1C(=O)CC(C)(C)C/C1=N\C(CC)CO.
What is the InChIKey of 3-(1-hydroxybutan-2-ylimino)-2-(1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one?
The InChIKey is SZCSFSJRCCNKJD-FWILJLHHSA-N. The full InChI is InChI=1S/C16H27NO3/c1-5-7-13(19)15-12(17-11(6-2)10-18)8-16(3,4)9-14(15)20/h11,18-19H,5-10H2,1-4H3/b15-13?,17-12+.
What are the key properties of 3-(1-hydroxybutan-2-ylimino)-2-(1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one?
3-(1-hydroxybutan-2-ylimino)-2-(1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one has a molecular weight of 281.40 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxybutan-2-ylimino)-2-(1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one is sourced from PubChem (CID 135401878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).