cis-(2R,3S)-2-tert-butyl-3-(2-phenylethynyl)cyclohexan-1-one

C18H22O — CID 11694523

IUPACcis-(2R,3S)-2-tert-butyl-3-(2-phenylethynyl)cyclohexan-1-one
SMILESCC(C)(C)[C@@H]1C(=O)CCC[C@@H]1C#Cc1ccccc1
InChIInChI=1S/C18H22O/c1-18(2,3)17-15(10-7-11-16(17)19)13-12-14-8-5-4-6-9-14/h4-6,8-9,15,17H,7,10-11H2,1-3H3/t15-,17+/m1/s1
InChIKeyXGRUQHJYAAKMCQ-WBVHZDCISA-N
MW254.37 g/mol
LogP4.07
Rot. Bonds

About cis-(2R,3S)-2-tert-butyl-3-(2-phenylethynyl)cyclohexan-1-one

cis-(2R,3S)-2-tert-butyl-3-(2-phenylethynyl)cyclohexan-1-one (PubChem CID 11694523) has the molecular formula C18H22O and a molecular weight of 254.37 g/mol. Its IUPAC name is cis-(2R,3S)-2-tert-butyl-3-(2-phenylethynyl)cyclohexan-1-one.

Molecular Properties

Compound Namecis-(2R,3S)-2-tert-butyl-3-(2-phenylethynyl)cyclohexan-1-one
PubChem CID11694523
Molecular FormulaC18H22O
Molecular Weight254.37 g/mol
Exact Mass254.17
IUPAC Namecis-(2R,3S)-2-tert-butyl-3-(2-phenylethynyl)cyclohexan-1-one
SMILESCC(C)(C)[C@@H]1C(=O)CCC[C@@H]1C#Cc1ccccc1
InChIInChI=1S/C18H22O/c1-18(2,3)17-15(10-7-11-16(17)19)13-12-14-8-5-4-6-9-14/h4-6,8-9,15,17H,7,10-11H2,1-3H3/t15-,17+/m1/s1
InChIKeyXGRUQHJYAAKMCQ-WBVHZDCISA-N
XLogP4.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-diphenylbut-3-yn-2-yl)cyclohexan-1-one
CID 102270039
2-(5-phenylpent-4-ynyl)cyclopentan-1-one
CID 101452547
2-phenylethynylcyclooctane
CID 71426639
3-(2-phenylethynyl)piperidine
CID 71302817
3-hex-1-ynyl-2-phenylcyclohexan-1-one
CID 72778560
(2S)-2-[(R)-methoxy(phenyl)methyl]cyclopentan-1-one
CID 101013744
carbon monoxide;cobalt;methyl 2-bromo-2-[(1R,2R)-2-(2-phenylethynyl)cyclopentyl]acetate
CID 11028437
2-[1-(3-phenylprop-2-ynyl)pyrrolidin-2-yl]cyclopentan-1-one
CID 79543803
2-(4-tert-butylcyclohexen-1-yl)ethynylbenzene
CID 13253351
oxophosphanium;2-phenylethynylbenzene
CID 161111354
(3S)-3-(2-phenylethynyl)oxolan-2-one
CID 125489360
(2R)-2-butyl-3-(2-phenylethynyl)oxolane
CID 11746391

Frequently Asked Questions

What is the IUPAC name of cis-(2R,3S)-2-tert-butyl-3-(2-phenylethynyl)cyclohexan-1-one?
The IUPAC name of cis-(2R,3S)-2-tert-butyl-3-(2-phenylethynyl)cyclohexan-1-one (CID 11694523) is cis-(2R,3S)-2-tert-butyl-3-(2-phenylethynyl)cyclohexan-1-one.
What is the SMILES notation for cis-(2R,3S)-2-tert-butyl-3-(2-phenylethynyl)cyclohexan-1-one?
The canonical SMILES for cis-(2R,3S)-2-tert-butyl-3-(2-phenylethynyl)cyclohexan-1-one is CC(C)(C)[C@@H]1C(=O)CCC[C@@H]1C#Cc1ccccc1.
What is the InChIKey of cis-(2R,3S)-2-tert-butyl-3-(2-phenylethynyl)cyclohexan-1-one?
The InChIKey is XGRUQHJYAAKMCQ-WBVHZDCISA-N. The full InChI is InChI=1S/C18H22O/c1-18(2,3)17-15(10-7-11-16(17)19)13-12-14-8-5-4-6-9-14/h4-6,8-9,15,17H,7,10-11H2,1-3H3/t15-,17+/m1/s1.
What are the key properties of cis-(2R,3S)-2-tert-butyl-3-(2-phenylethynyl)cyclohexan-1-one?
cis-(2R,3S)-2-tert-butyl-3-(2-phenylethynyl)cyclohexan-1-one has a molecular weight of 254.37 g/mol, XLogP of 4.07, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2R,3S)-2-tert-butyl-3-(2-phenylethynyl)cyclohexan-1-one is sourced from PubChem (CID 11694523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).