5-cyclohexyl-5-hydroxy-6,6-dimethylhept-3-yn-2-one

C15H24O2 — CID 118949125

IUPAC5-cyclohexyl-5-hydroxy-6,6-dimethylhept-3-yn-2-one
SMILESCC(=O)C#CC(O)(C1CCCCC1)C(C)(C)C
InChIInChI=1S/C15H24O2/c1-12(16)10-11-15(17,14(2,3)4)13-8-6-5-7-9-13/h13,17H,5-9H2,1-4H3
InChIKeyXATLIQXORZLALW-UHFFFAOYSA-N
MW236.35 g/mol
LogP2.94
Rot. Bonds1

About 5-cyclohexyl-5-hydroxy-6,6-dimethylhept-3-yn-2-one

5-cyclohexyl-5-hydroxy-6,6-dimethylhept-3-yn-2-one (PubChem CID 118949125) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is 5-cyclohexyl-5-hydroxy-6,6-dimethylhept-3-yn-2-one.

Molecular Properties

Compound Name5-cyclohexyl-5-hydroxy-6,6-dimethylhept-3-yn-2-one
PubChem CID118949125
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name5-cyclohexyl-5-hydroxy-6,6-dimethylhept-3-yn-2-one
SMILESCC(=O)C#CC(O)(C1CCCCC1)C(C)(C)C
InChIInChI=1S/C15H24O2/c1-12(16)10-11-15(17,14(2,3)4)13-8-6-5-7-9-13/h13,17H,5-9H2,1-4H3
InChIKeyXATLIQXORZLALW-UHFFFAOYSA-N
XLogP2.94
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-5-hydroxy-6,6-dimethylhept-3-yn-2-one?
The IUPAC name of 5-cyclohexyl-5-hydroxy-6,6-dimethylhept-3-yn-2-one (CID 118949125) is 5-cyclohexyl-5-hydroxy-6,6-dimethylhept-3-yn-2-one.
What is the SMILES notation for 5-cyclohexyl-5-hydroxy-6,6-dimethylhept-3-yn-2-one?
The canonical SMILES for 5-cyclohexyl-5-hydroxy-6,6-dimethylhept-3-yn-2-one is CC(=O)C#CC(O)(C1CCCCC1)C(C)(C)C.
What is the InChIKey of 5-cyclohexyl-5-hydroxy-6,6-dimethylhept-3-yn-2-one?
The InChIKey is XATLIQXORZLALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2/c1-12(16)10-11-15(17,14(2,3)4)13-8-6-5-7-9-13/h13,17H,5-9H2,1-4H3.
What are the key properties of 5-cyclohexyl-5-hydroxy-6,6-dimethylhept-3-yn-2-one?
5-cyclohexyl-5-hydroxy-6,6-dimethylhept-3-yn-2-one has a molecular weight of 236.35 g/mol, XLogP of 2.94, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-5-hydroxy-6,6-dimethylhept-3-yn-2-one is sourced from PubChem (CID 118949125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).