trans-(2R,6S)-2-ethenyl-2-hydroxy-6-prop-2-enylcyclohexan-1-one

C11H16O2 — CID 102373492

IUPACtrans-(2R,6S)-2-ethenyl-2-hydroxy-6-prop-2-enylcyclohexan-1-one
SMILESC=CC[C@@H]1CCC[C@@](O)(C=C)C1=O
InChIInChI=1S/C11H16O2/c1-3-6-9-7-5-8-11(13,4-2)10(9)12/h3-4,9,13H,1-2,5-8H2/t9-,11+/m1/s1
InChIKeyVWDXQWDAKBGMCL-KOLCDFICSA-N
MW180.25 g/mol
LogP1.85
Rot. Bonds3

About trans-(2R,6S)-2-ethenyl-2-hydroxy-6-prop-2-enylcyclohexan-1-one

trans-(2R,6S)-2-ethenyl-2-hydroxy-6-prop-2-enylcyclohexan-1-one (PubChem CID 102373492) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is trans-(2R,6S)-2-ethenyl-2-hydroxy-6-prop-2-enylcyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2R,6S)-2-ethenyl-2-hydroxy-6-prop-2-enylcyclohexan-1-one
PubChem CID102373492
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Nametrans-(2R,6S)-2-ethenyl-2-hydroxy-6-prop-2-enylcyclohexan-1-one
SMILESC=CC[C@@H]1CCC[C@@](O)(C=C)C1=O
InChIInChI=1S/C11H16O2/c1-3-6-9-7-5-8-11(13,4-2)10(9)12/h3-4,9,13H,1-2,5-8H2/t9-,11+/m1/s1
InChIKeyVWDXQWDAKBGMCL-KOLCDFICSA-N
XLogP1.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(2R,6S)-2-ethenyl-2-hydroxy-6-prop-2-enylcyclohexan-1-one?
The IUPAC name of trans-(2R,6S)-2-ethenyl-2-hydroxy-6-prop-2-enylcyclohexan-1-one (CID 102373492) is trans-(2R,6S)-2-ethenyl-2-hydroxy-6-prop-2-enylcyclohexan-1-one.
What is the SMILES notation for trans-(2R,6S)-2-ethenyl-2-hydroxy-6-prop-2-enylcyclohexan-1-one?
The canonical SMILES for trans-(2R,6S)-2-ethenyl-2-hydroxy-6-prop-2-enylcyclohexan-1-one is C=CC[C@@H]1CCC[C@@](O)(C=C)C1=O.
What is the InChIKey of trans-(2R,6S)-2-ethenyl-2-hydroxy-6-prop-2-enylcyclohexan-1-one?
The InChIKey is VWDXQWDAKBGMCL-KOLCDFICSA-N. The full InChI is InChI=1S/C11H16O2/c1-3-6-9-7-5-8-11(13,4-2)10(9)12/h3-4,9,13H,1-2,5-8H2/t9-,11+/m1/s1.
What are the key properties of trans-(2R,6S)-2-ethenyl-2-hydroxy-6-prop-2-enylcyclohexan-1-one?
trans-(2R,6S)-2-ethenyl-2-hydroxy-6-prop-2-enylcyclohexan-1-one has a molecular weight of 180.25 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,6S)-2-ethenyl-2-hydroxy-6-prop-2-enylcyclohexan-1-one is sourced from PubChem (CID 102373492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).