[(1S,3R)-3-[(4-ethynylphenyl)methoxy]cyclohexyl] acetate

C17H20O3 — CID 88556649

IUPAC[(1S,3R)-3-[(4-ethynylphenyl)methoxy]cyclohexyl] acetate
SMILESC#Cc1ccc(CO[C@@H]2CCC[C@H](OC(C)=O)C2)cc1
InChIInChI=1S/C17H20O3/c1-3-14-7-9-15(10-8-14)12-19-16-5-4-6-17(11-16)20-13(2)18/h1,7-10,16-17H,4-6,11-12H2,2H3/t16-,17+/m1/s1
InChIKeyTYNFDUJLRWSVPB-SJORKVTESA-N
MW272.34 g/mol
LogP3.06
Rot. Bonds4

About [(1S,3R)-3-[(4-ethynylphenyl)methoxy]cyclohexyl] acetate

[(1S,3R)-3-[(4-ethynylphenyl)methoxy]cyclohexyl] acetate (PubChem CID 88556649) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is [(1S,3R)-3-[(4-ethynylphenyl)methoxy]cyclohexyl] acetate.

Molecular Properties

Compound Name[(1S,3R)-3-[(4-ethynylphenyl)methoxy]cyclohexyl] acetate
PubChem CID88556649
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Name[(1S,3R)-3-[(4-ethynylphenyl)methoxy]cyclohexyl] acetate
SMILESC#Cc1ccc(CO[C@@H]2CCC[C@H](OC(C)=O)C2)cc1
InChIInChI=1S/C17H20O3/c1-3-14-7-9-15(10-8-14)12-19-16-5-4-6-17(11-16)20-13(2)18/h1,7-10,16-17H,4-6,11-12H2,2H3/t16-,17+/m1/s1
InChIKeyTYNFDUJLRWSVPB-SJORKVTESA-N
XLogP3.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [(1S,3R)-3-[(4-ethynylphenyl)methoxy]cyclohexyl] acetate?
The IUPAC name of [(1S,3R)-3-[(4-ethynylphenyl)methoxy]cyclohexyl] acetate (CID 88556649) is [(1S,3R)-3-[(4-ethynylphenyl)methoxy]cyclohexyl] acetate.
What is the SMILES notation for [(1S,3R)-3-[(4-ethynylphenyl)methoxy]cyclohexyl] acetate?
The canonical SMILES for [(1S,3R)-3-[(4-ethynylphenyl)methoxy]cyclohexyl] acetate is C#Cc1ccc(CO[C@@H]2CCC[C@H](OC(C)=O)C2)cc1.
What is the InChIKey of [(1S,3R)-3-[(4-ethynylphenyl)methoxy]cyclohexyl] acetate?
The InChIKey is TYNFDUJLRWSVPB-SJORKVTESA-N. The full InChI is InChI=1S/C17H20O3/c1-3-14-7-9-15(10-8-14)12-19-16-5-4-6-17(11-16)20-13(2)18/h1,7-10,16-17H,4-6,11-12H2,2H3/t16-,17+/m1/s1.
What are the key properties of [(1S,3R)-3-[(4-ethynylphenyl)methoxy]cyclohexyl] acetate?
[(1S,3R)-3-[(4-ethynylphenyl)methoxy]cyclohexyl] acetate has a molecular weight of 272.34 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-[(4-ethynylphenyl)methoxy]cyclohexyl] acetate is sourced from PubChem (CID 88556649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).