trans-(1S,2R)-2-(2-phenylethynyl)-2-prop-2-enylcyclopentan-1-ol

C16H18O — CID 101359421

IUPACtrans-(1S,2R)-2-(2-phenylethynyl)-2-prop-2-enylcyclopentan-1-ol
SMILESC=CC[C@@]1(C#Cc2ccccc2)CCC[C@@H]1O
InChIInChI=1S/C16H18O/c1-2-11-16(12-6-9-15(16)17)13-10-14-7-4-3-5-8-14/h2-5,7-8,15,17H,1,6,9,11-12H2/t15-,16-/m0/s1
InChIKeyJHHXILFYXNQFOQ-HOTGVXAUSA-N
MW226.32 g/mol
LogP3.15
Rot. Bonds2

About trans-(1S,2R)-2-(2-phenylethynyl)-2-prop-2-enylcyclopentan-1-ol

trans-(1S,2R)-2-(2-phenylethynyl)-2-prop-2-enylcyclopentan-1-ol (PubChem CID 101359421) has the molecular formula C16H18O and a molecular weight of 226.32 g/mol. Its IUPAC name is trans-(1S,2R)-2-(2-phenylethynyl)-2-prop-2-enylcyclopentan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2R)-2-(2-phenylethynyl)-2-prop-2-enylcyclopentan-1-ol
PubChem CID101359421
Molecular FormulaC16H18O
Molecular Weight226.32 g/mol
Exact Mass226.14
IUPAC Nametrans-(1S,2R)-2-(2-phenylethynyl)-2-prop-2-enylcyclopentan-1-ol
SMILESC=CC[C@@]1(C#Cc2ccccc2)CCC[C@@H]1O
InChIInChI=1S/C16H18O/c1-2-11-16(12-6-9-15(16)17)13-10-14-7-4-3-5-8-14/h2-5,7-8,15,17H,1,6,9,11-12H2/t15-,16-/m0/s1
InChIKeyJHHXILFYXNQFOQ-HOTGVXAUSA-N
XLogP3.15
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-(1S,2R)-2-(2-methylprop-2-enyl)-2-(2-phenylethynyl)cyclohexan-1-ol
CID 101359424
trans-(1R,2R)-2-methyl-1-(2-phenylethynyl)cyclopentan-1-ol
CID 101375058
1-(2-phenylethynyl)-2-(1-prop-2-enylcyclohexyl)benzene
CID 18329525
trans-(1R,2R)-2-ethenyl-2-phenylcyclopentan-1-ol
CID 101270146
2-(1-chlorocyclopropyl)ethynylbenzene
CID 15744343
5-(2-phenylethynyl)-2,3,4,4a,6,7,8,8a-octahydro-1H-quinolin-5-ol
CID 141161058
2-(2-phenylethynyl)-7-oxabicyclo[4.1.0]heptan-2-ol
CID 101451441
1,7-bis(2-phenylethynyl)tricyclo[4.1.0.02,7]heptane
CID 14662042
4-but-3-enyl-4-(2-phenylethynyl)oxane
CID 122371268
5-but-3-enyl-4-hydroxy-4-(2-phenylethynyl)cyclohex-2-en-1-one
CID 21292347
[(1S,2R)-2-(2-oxoethyl)-2-(2-phenylethynyl)cycloheptyl] 4-methylbenzenesulfonate
CID 101359427
(1R)-2-(cyclohexylmethylamino)-1-(2-phenylethynyl)cyclopentan-1-ol
CID 146160788

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-2-(2-phenylethynyl)-2-prop-2-enylcyclopentan-1-ol?
The IUPAC name of trans-(1S,2R)-2-(2-phenylethynyl)-2-prop-2-enylcyclopentan-1-ol (CID 101359421) is trans-(1S,2R)-2-(2-phenylethynyl)-2-prop-2-enylcyclopentan-1-ol.
What is the SMILES notation for trans-(1S,2R)-2-(2-phenylethynyl)-2-prop-2-enylcyclopentan-1-ol?
The canonical SMILES for trans-(1S,2R)-2-(2-phenylethynyl)-2-prop-2-enylcyclopentan-1-ol is C=CC[C@@]1(C#Cc2ccccc2)CCC[C@@H]1O.
What is the InChIKey of trans-(1S,2R)-2-(2-phenylethynyl)-2-prop-2-enylcyclopentan-1-ol?
The InChIKey is JHHXILFYXNQFOQ-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H18O/c1-2-11-16(12-6-9-15(16)17)13-10-14-7-4-3-5-8-14/h2-5,7-8,15,17H,1,6,9,11-12H2/t15-,16-/m0/s1.
What are the key properties of trans-(1S,2R)-2-(2-phenylethynyl)-2-prop-2-enylcyclopentan-1-ol?
trans-(1S,2R)-2-(2-phenylethynyl)-2-prop-2-enylcyclopentan-1-ol has a molecular weight of 226.32 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-2-(2-phenylethynyl)-2-prop-2-enylcyclopentan-1-ol is sourced from PubChem (CID 101359421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).