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

C13H18O2 — CID 102373505

IUPACtrans-(2R,6S)-6-but-2-ynyl-2-hydroxy-2-prop-2-enylcyclohexan-1-one
SMILESC=CC[C@]1(O)CCC[C@@H](CC#CC)C1=O
InChIInChI=1S/C13H18O2/c1-3-5-7-11-8-6-10-13(15,9-4-2)12(11)14/h4,11,15H,2,6-10H2,1H3/t11-,13+/m1/s1
InChIKeyRPUQXPKTFLUVNL-YPMHNXCESA-N
MW206.28 g/mol
LogP2.08
Rot. Bonds3

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

trans-(2R,6S)-6-but-2-ynyl-2-hydroxy-2-prop-2-enylcyclohexan-1-one (PubChem CID 102373505) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is trans-(2R,6S)-6-but-2-ynyl-2-hydroxy-2-prop-2-enylcyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2R,6S)-6-but-2-ynyl-2-hydroxy-2-prop-2-enylcyclohexan-1-one
PubChem CID102373505
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Nametrans-(2R,6S)-6-but-2-ynyl-2-hydroxy-2-prop-2-enylcyclohexan-1-one
SMILESC=CC[C@]1(O)CCC[C@@H](CC#CC)C1=O
InChIInChI=1S/C13H18O2/c1-3-5-7-11-8-6-10-13(15,9-4-2)12(11)14/h4,11,15H,2,6-10H2,1H3/t11-,13+/m1/s1
InChIKeyRPUQXPKTFLUVNL-YPMHNXCESA-N
XLogP2.08
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

trans-(2R,6S)-2-ethenyl-2-hydroxy-6-prop-2-enylcyclohexan-1-one
CID 102373492
2-methylidene-1-prop-2-enylcycloheptan-1-ol
CID 580411
cis-(2R,3R)-2-hydroxy-3-methyl-2-prop-2-enylcyclohexan-1-one
CID 14470980
3-but-2-ynylpiperidin-2-one
CID 104679069
(1R)-2-methyl-1-prop-2-enylcyclopentan-1-ol
CID 147800064
(1S,5S)-3,5-dimethyl-3-prop-2-enylbicyclo[3.3.1]nonane-2,9-dione
CID 10867813
trans-(2R,3S)-3-hydroxy-2-methyl-2-prop-2-enylcyclohexan-1-one
CID 11229012
trans-(2S,3R)-3-hydroxy-2-methyl-2-prop-2-enylcyclohexan-1-one
CID 10725788
2-oxo-1,3-bis(prop-2-enyl)cyclopentane-1-carboxylic acid
CID 70565050
trans-(2S,3R)-3-(methoxymethoxy)-2-(2-oxopropyl)-2-prop-2-enylcyclohexan-1-one
CID 53341825
trans-(2R,3S)-3-(methoxymethoxy)-2-(2-oxopropyl)-2-prop-2-enylcyclohexan-1-one
CID 53343978
2-methyl-1-prop-2-enylcyclopentane-1-carboxylic acid
CID 68881461

Frequently Asked Questions

What is the IUPAC name of trans-(2R,6S)-6-but-2-ynyl-2-hydroxy-2-prop-2-enylcyclohexan-1-one?
The IUPAC name of trans-(2R,6S)-6-but-2-ynyl-2-hydroxy-2-prop-2-enylcyclohexan-1-one (CID 102373505) is trans-(2R,6S)-6-but-2-ynyl-2-hydroxy-2-prop-2-enylcyclohexan-1-one.
What is the SMILES notation for trans-(2R,6S)-6-but-2-ynyl-2-hydroxy-2-prop-2-enylcyclohexan-1-one?
The canonical SMILES for trans-(2R,6S)-6-but-2-ynyl-2-hydroxy-2-prop-2-enylcyclohexan-1-one is C=CC[C@]1(O)CCC[C@@H](CC#CC)C1=O.
What is the InChIKey of trans-(2R,6S)-6-but-2-ynyl-2-hydroxy-2-prop-2-enylcyclohexan-1-one?
The InChIKey is RPUQXPKTFLUVNL-YPMHNXCESA-N. The full InChI is InChI=1S/C13H18O2/c1-3-5-7-11-8-6-10-13(15,9-4-2)12(11)14/h4,11,15H,2,6-10H2,1H3/t11-,13+/m1/s1.
What are the key properties of trans-(2R,6S)-6-but-2-ynyl-2-hydroxy-2-prop-2-enylcyclohexan-1-one?
trans-(2R,6S)-6-but-2-ynyl-2-hydroxy-2-prop-2-enylcyclohexan-1-one has a molecular weight of 206.28 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,6S)-6-but-2-ynyl-2-hydroxy-2-prop-2-enylcyclohexan-1-one is sourced from PubChem (CID 102373505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).