(5R)-3-(2-hydroxypropan-2-yl)-5-methyl-5-phenylcyclohex-2-en-1-one

C16H20O2 — CID 135017115

IUPAC(5R)-3-(2-hydroxypropan-2-yl)-5-methyl-5-phenylcyclohex-2-en-1-one
SMILESCC(C)(O)C1=CC(=O)C[C@](C)(c2ccccc2)C1
InChIInChI=1S/C16H20O2/c1-15(2,18)13-9-14(17)11-16(3,10-13)12-7-5-4-6-8-12/h4-9,18H,10-11H2,1-3H3/t16-/m1/s1
InChIKeyAHHAQHQROYKCSO-MRXNPFEDSA-N
MW244.33 g/mol
LogP3.00
Rot. Bonds2

About (5R)-3-(2-hydroxypropan-2-yl)-5-methyl-5-phenylcyclohex-2-en-1-one

(5R)-3-(2-hydroxypropan-2-yl)-5-methyl-5-phenylcyclohex-2-en-1-one (PubChem CID 135017115) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is (5R)-3-(2-hydroxypropan-2-yl)-5-methyl-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(5R)-3-(2-hydroxypropan-2-yl)-5-methyl-5-phenylcyclohex-2-en-1-one
PubChem CID135017115
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Name(5R)-3-(2-hydroxypropan-2-yl)-5-methyl-5-phenylcyclohex-2-en-1-one
SMILESCC(C)(O)C1=CC(=O)C[C@](C)(c2ccccc2)C1
InChIInChI=1S/C16H20O2/c1-15(2,18)13-9-14(17)11-16(3,10-13)12-7-5-4-6-8-12/h4-9,18H,10-11H2,1-3H3/t16-/m1/s1
InChIKeyAHHAQHQROYKCSO-MRXNPFEDSA-N
XLogP3.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Seratrodast
CID 2449
4-Cyclohexene-1,3-dione, 5-hydroxy-2,2,6,6-tetramethyl-4-(1-oxo-3-phenylpropyl)-
CID 3014646
Mls002638215
CID 223673
Seratrodast, (S)-
CID 73346713
4-Hydroxy-3,4-diphenyl-cyclopent-2-enone
CID 227383
3-Hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-phenylmethyl]-5,5-dimethylcyclohex-2-en-1-one
CID 5172137
3-Hydroxy-5-phenylcyclohex-2-en-1-one
CID 3258759
(4R,6S)-4-Hydroxy-6-(1-Phenylallyl)Cyclohex-2-Enone
CID 11148893
Propolis neoflavonoid 2
CID 11183777
1,13-Dihydroxy-2,2,12-trimethyl-12-phenyltridecan-7-one
CID 11462198
7-(4-Methylphenyl)-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid
CID 15616469
(R)-Serabenast
CID 18397185

Frequently Asked Questions

What is the IUPAC name of (5R)-3-(2-hydroxypropan-2-yl)-5-methyl-5-phenylcyclohex-2-en-1-one?
The IUPAC name of (5R)-3-(2-hydroxypropan-2-yl)-5-methyl-5-phenylcyclohex-2-en-1-one (CID 135017115) is (5R)-3-(2-hydroxypropan-2-yl)-5-methyl-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for (5R)-3-(2-hydroxypropan-2-yl)-5-methyl-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for (5R)-3-(2-hydroxypropan-2-yl)-5-methyl-5-phenylcyclohex-2-en-1-one is CC(C)(O)C1=CC(=O)C[C@](C)(c2ccccc2)C1.
What is the InChIKey of (5R)-3-(2-hydroxypropan-2-yl)-5-methyl-5-phenylcyclohex-2-en-1-one?
The InChIKey is AHHAQHQROYKCSO-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H20O2/c1-15(2,18)13-9-14(17)11-16(3,10-13)12-7-5-4-6-8-12/h4-9,18H,10-11H2,1-3H3/t16-/m1/s1.
What are the key properties of (5R)-3-(2-hydroxypropan-2-yl)-5-methyl-5-phenylcyclohex-2-en-1-one?
(5R)-3-(2-hydroxypropan-2-yl)-5-methyl-5-phenylcyclohex-2-en-1-one has a molecular weight of 244.33 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-(2-hydroxypropan-2-yl)-5-methyl-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 135017115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).