1-cyclohexylhex-2-yn-1-one

C12H18O — CID 100923593

IUPAC1-cyclohexylhex-2-yn-1-one
SMILESCCCC#CC(=O)C1CCCCC1
InChIInChI=1S/C12H18O/c1-2-3-5-10-12(13)11-8-6-4-7-9-11/h11H,2-4,6-9H2,1H3
InChIKeySGYYYZAIWFVQBD-UHFFFAOYSA-N
MW178.27 g/mol
LogP2.94
Rot. Bonds2

About 1-cyclohexylhex-2-yn-1-one

1-cyclohexylhex-2-yn-1-one (PubChem CID 100923593) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is 1-cyclohexylhex-2-yn-1-one.

Molecular Properties

Compound Name1-cyclohexylhex-2-yn-1-one
PubChem CID100923593
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name1-cyclohexylhex-2-yn-1-one
SMILESCCCC#CC(=O)C1CCCCC1
InChIInChI=1S/C12H18O/c1-2-3-5-10-12(13)11-8-6-4-7-9-11/h11H,2-4,6-9H2,1H3
InChIKeySGYYYZAIWFVQBD-UHFFFAOYSA-N
XLogP2.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexylhex-2-yn-1-one?
The IUPAC name of 1-cyclohexylhex-2-yn-1-one (CID 100923593) is 1-cyclohexylhex-2-yn-1-one.
What is the SMILES notation for 1-cyclohexylhex-2-yn-1-one?
The canonical SMILES for 1-cyclohexylhex-2-yn-1-one is CCCC#CC(=O)C1CCCCC1.
What is the InChIKey of 1-cyclohexylhex-2-yn-1-one?
The InChIKey is SGYYYZAIWFVQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-2-3-5-10-12(13)11-8-6-4-7-9-11/h11H,2-4,6-9H2,1H3.
What are the key properties of 1-cyclohexylhex-2-yn-1-one?
1-cyclohexylhex-2-yn-1-one has a molecular weight of 178.27 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexylhex-2-yn-1-one is sourced from PubChem (CID 100923593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).