[(1S,4R)-4-cyclohexyl-4-hydroxy-1-phenylbut-2-ynyl] acetate

C18H22O3 — CID 101414867

IUPAC[(1S,4R)-4-cyclohexyl-4-hydroxy-1-phenylbut-2-ynyl] acetate
SMILESCC(=O)O[C@H](C#C[C@H](O)C1CCCCC1)c1ccccc1
InChIInChI=1S/C18H22O3/c1-14(19)21-18(16-10-6-3-7-11-16)13-12-17(20)15-8-4-2-5-9-15/h3,6-7,10-11,15,17-18,20H,2,4-5,8-9H2,1H3/t17-,18+/m0/s1
InChIKeyQBMGKSZRASQNJJ-ZWKOTPCHSA-N
MW286.37 g/mol
LogP3.24
Rot. Bonds3

About [(1S,4R)-4-cyclohexyl-4-hydroxy-1-phenylbut-2-ynyl] acetate

[(1S,4R)-4-cyclohexyl-4-hydroxy-1-phenylbut-2-ynyl] acetate (PubChem CID 101414867) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is [(1S,4R)-4-cyclohexyl-4-hydroxy-1-phenylbut-2-ynyl] acetate.

Molecular Properties

Compound Name[(1S,4R)-4-cyclohexyl-4-hydroxy-1-phenylbut-2-ynyl] acetate
PubChem CID101414867
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name[(1S,4R)-4-cyclohexyl-4-hydroxy-1-phenylbut-2-ynyl] acetate
SMILESCC(=O)O[C@H](C#C[C@H](O)C1CCCCC1)c1ccccc1
InChIInChI=1S/C18H22O3/c1-14(19)21-18(16-10-6-3-7-11-16)13-12-17(20)15-8-4-2-5-9-15/h3,6-7,10-11,15,17-18,20H,2,4-5,8-9H2,1H3/t17-,18+/m0/s1
InChIKeyQBMGKSZRASQNJJ-ZWKOTPCHSA-N
XLogP3.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.24
H-Bond Donors ≤ 51
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,4R)-4-cyclohexyl-4-hydroxy-1-phenylbut-2-ynyl] acetate?
The IUPAC name of [(1S,4R)-4-cyclohexyl-4-hydroxy-1-phenylbut-2-ynyl] acetate (CID 101414867) is [(1S,4R)-4-cyclohexyl-4-hydroxy-1-phenylbut-2-ynyl] acetate.
What is the SMILES notation for [(1S,4R)-4-cyclohexyl-4-hydroxy-1-phenylbut-2-ynyl] acetate?
The canonical SMILES for [(1S,4R)-4-cyclohexyl-4-hydroxy-1-phenylbut-2-ynyl] acetate is CC(=O)O[C@H](C#C[C@H](O)C1CCCCC1)c1ccccc1.
What is the InChIKey of [(1S,4R)-4-cyclohexyl-4-hydroxy-1-phenylbut-2-ynyl] acetate?
The InChIKey is QBMGKSZRASQNJJ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C18H22O3/c1-14(19)21-18(16-10-6-3-7-11-16)13-12-17(20)15-8-4-2-5-9-15/h3,6-7,10-11,15,17-18,20H,2,4-5,8-9H2,1H3/t17-,18+/m0/s1.
What are the key properties of [(1S,4R)-4-cyclohexyl-4-hydroxy-1-phenylbut-2-ynyl] acetate?
[(1S,4R)-4-cyclohexyl-4-hydroxy-1-phenylbut-2-ynyl] acetate has a molecular weight of 286.37 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R)-4-cyclohexyl-4-hydroxy-1-phenylbut-2-ynyl] acetate is sourced from PubChem (CID 101414867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).