(2S)-2-(1-hydroxy-3-phenylprop-2-ynyl)-2-methylcyclohexan-1-one

C16H18O2 — CID 101389872

IUPAC(2S)-2-(1-hydroxy-3-phenylprop-2-ynyl)-2-methylcyclohexan-1-one
SMILESC[C@@]1(C(O)C#Cc2ccccc2)CCCCC1=O
InChIInChI=1S/C16H18O2/c1-16(12-6-5-9-14(16)17)15(18)11-10-13-7-3-2-4-8-13/h2-4,7-8,15,18H,5-6,9,12H2,1H3/t15?,16-/m1/s1
InChIKeySLECAKAONBKPCP-OEMAIJDKSA-N
MW242.32 g/mol
LogP2.55
Rot. Bonds1

About (2S)-2-(1-hydroxy-3-phenylprop-2-ynyl)-2-methylcyclohexan-1-one

(2S)-2-(1-hydroxy-3-phenylprop-2-ynyl)-2-methylcyclohexan-1-one (PubChem CID 101389872) has the molecular formula C16H18O2 and a molecular weight of 242.32 g/mol. Its IUPAC name is (2S)-2-(1-hydroxy-3-phenylprop-2-ynyl)-2-methylcyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-(1-hydroxy-3-phenylprop-2-ynyl)-2-methylcyclohexan-1-one
PubChem CID101389872
Molecular FormulaC16H18O2
Molecular Weight242.32 g/mol
Exact Mass242.13
IUPAC Name(2S)-2-(1-hydroxy-3-phenylprop-2-ynyl)-2-methylcyclohexan-1-one
SMILESC[C@@]1(C(O)C#Cc2ccccc2)CCCCC1=O
InChIInChI=1S/C16H18O2/c1-16(12-6-5-9-14(16)17)15(18)11-10-13-7-3-2-4-8-13/h2-4,7-8,15,18H,5-6,9,12H2,1H3/t15?,16-/m1/s1
InChIKeySLECAKAONBKPCP-OEMAIJDKSA-N
XLogP2.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (2S)-2-(1-hydroxy-3-phenylprop-2-ynyl)-2-methylcyclohexan-1-one?
The IUPAC name of (2S)-2-(1-hydroxy-3-phenylprop-2-ynyl)-2-methylcyclohexan-1-one (CID 101389872) is (2S)-2-(1-hydroxy-3-phenylprop-2-ynyl)-2-methylcyclohexan-1-one.
What is the SMILES notation for (2S)-2-(1-hydroxy-3-phenylprop-2-ynyl)-2-methylcyclohexan-1-one?
The canonical SMILES for (2S)-2-(1-hydroxy-3-phenylprop-2-ynyl)-2-methylcyclohexan-1-one is C[C@@]1(C(O)C#Cc2ccccc2)CCCCC1=O.
What is the InChIKey of (2S)-2-(1-hydroxy-3-phenylprop-2-ynyl)-2-methylcyclohexan-1-one?
The InChIKey is SLECAKAONBKPCP-OEMAIJDKSA-N. The full InChI is InChI=1S/C16H18O2/c1-16(12-6-5-9-14(16)17)15(18)11-10-13-7-3-2-4-8-13/h2-4,7-8,15,18H,5-6,9,12H2,1H3/t15?,16-/m1/s1.
What are the key properties of (2S)-2-(1-hydroxy-3-phenylprop-2-ynyl)-2-methylcyclohexan-1-one?
(2S)-2-(1-hydroxy-3-phenylprop-2-ynyl)-2-methylcyclohexan-1-one has a molecular weight of 242.32 g/mol, XLogP of 2.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-hydroxy-3-phenylprop-2-ynyl)-2-methylcyclohexan-1-one is sourced from PubChem (CID 101389872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).