1-[(1R,2R)-2-prop-2-ynylcyclohexyl]ethanone

C11H16O — CID 45086319

IUPAC1-[(1R,2R)-2-prop-2-ynylcyclohexyl]ethanone
SMILESC#CC[C@H]1CCCC[C@H]1C(C)=O
InChIInChI=1S/C11H16O/c1-3-6-10-7-4-5-8-11(10)9(2)12/h1,10-11H,4-8H2,2H3/t10-,11-/m0/s1
InChIKeyMZGRTKZZXUCWCQ-QWRGUYRKSA-N
MW164.25 g/mol
LogP2.41
Rot. Bonds2

About 1-[(1R,2R)-2-prop-2-ynylcyclohexyl]ethanone

1-[(1R,2R)-2-prop-2-ynylcyclohexyl]ethanone (PubChem CID 45086319) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is 1-[(1R,2R)-2-prop-2-ynylcyclohexyl]ethanone.

Molecular Properties

Compound Name1-[(1R,2R)-2-prop-2-ynylcyclohexyl]ethanone
PubChem CID45086319
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name1-[(1R,2R)-2-prop-2-ynylcyclohexyl]ethanone
SMILESC#CC[C@H]1CCCC[C@H]1C(C)=O
InChIInChI=1S/C11H16O/c1-3-6-10-7-4-5-8-11(10)9(2)12/h1,10-11H,4-8H2,2H3/t10-,11-/m0/s1
InChIKeyMZGRTKZZXUCWCQ-QWRGUYRKSA-N
XLogP2.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R)-2-prop-2-ynylcyclohexyl]ethanone?
The IUPAC name of 1-[(1R,2R)-2-prop-2-ynylcyclohexyl]ethanone (CID 45086319) is 1-[(1R,2R)-2-prop-2-ynylcyclohexyl]ethanone.
What is the SMILES notation for 1-[(1R,2R)-2-prop-2-ynylcyclohexyl]ethanone?
The canonical SMILES for 1-[(1R,2R)-2-prop-2-ynylcyclohexyl]ethanone is C#CC[C@H]1CCCC[C@H]1C(C)=O.
What is the InChIKey of 1-[(1R,2R)-2-prop-2-ynylcyclohexyl]ethanone?
The InChIKey is MZGRTKZZXUCWCQ-QWRGUYRKSA-N. The full InChI is InChI=1S/C11H16O/c1-3-6-10-7-4-5-8-11(10)9(2)12/h1,10-11H,4-8H2,2H3/t10-,11-/m0/s1.
What are the key properties of 1-[(1R,2R)-2-prop-2-ynylcyclohexyl]ethanone?
1-[(1R,2R)-2-prop-2-ynylcyclohexyl]ethanone has a molecular weight of 164.25 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R)-2-prop-2-ynylcyclohexyl]ethanone is sourced from PubChem (CID 45086319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).