2,6-bis[hydroxy(phenyl)methyl]-2-methylcyclohexan-1-one

C21H24O3 — CID 10853441

IUPAC2,6-bis[hydroxy(phenyl)methyl]-2-methylcyclohexan-1-one
SMILESCC1(C(O)c2ccccc2)CCCC(C(O)c2ccccc2)C1=O
InChIInChI=1S/C21H24O3/c1-21(19(23)16-11-6-3-7-12-16)14-8-13-17(20(21)24)18(22)15-9-4-2-5-10-15/h2-7,9-12,17-19,22-23H,8,13-14H2,1H3
InChIKeyJFLIUJGVJMODMU-UHFFFAOYSA-N
MW324.42 g/mol
LogP3.83
Rot. Bonds4

About 2,6-bis[hydroxy(phenyl)methyl]-2-methylcyclohexan-1-one

2,6-bis[hydroxy(phenyl)methyl]-2-methylcyclohexan-1-one (PubChem CID 10853441) has the molecular formula C21H24O3 and a molecular weight of 324.42 g/mol. Its IUPAC name is 2,6-bis[hydroxy(phenyl)methyl]-2-methylcyclohexan-1-one.

Molecular Properties

Compound Name2,6-bis[hydroxy(phenyl)methyl]-2-methylcyclohexan-1-one
PubChem CID10853441
Molecular FormulaC21H24O3
Molecular Weight324.42 g/mol
Exact Mass324.17
IUPAC Name2,6-bis[hydroxy(phenyl)methyl]-2-methylcyclohexan-1-one
SMILESCC1(C(O)c2ccccc2)CCCC(C(O)c2ccccc2)C1=O
InChIInChI=1S/C21H24O3/c1-21(19(23)16-11-6-3-7-12-16)14-8-13-17(20(21)24)18(22)15-9-4-2-5-10-15/h2-7,9-12,17-19,22-23H,8,13-14H2,1H3
InChIKeyJFLIUJGVJMODMU-UHFFFAOYSA-N
XLogP3.83
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[hydroxy(phenyl)methyl]-2-methylcyclopentan-1-one
CID 101389866
(2S)-2-[hydroxy(phenyl)methyl]-2-methylcyclohexan-1-one
CID 101389868
(2R)-2-[(R)-hydroxy(phenyl)methyl]cyclohexan-1-one
CID 7038954
(2R)-2-[(S)-hydroxy(phenyl)methyl]cycloheptan-1-one
CID 12754674
(2S)-2-[(S)-hydroxy(phenyl)methyl]-4,4-dimethylcyclohexan-1-one
CID 102156460
(R)-(2-methylidenecyclohexyl)-phenylmethanol
CID 101364678
3-[hydroxy(phenyl)methyl]pyrrolidin-2-one
CID 142674016
(3S)-1-benzyl-3-[(S)-hydroxy(phenyl)methyl]piperidin-2-one
CID 166440267
[(2S)-1-methylpiperidin-2-yl]-phenylmethanol
CID 67164631
(R)-[(2R)-5,5-dimethylpyrrolidin-2-yl]-phenylmethanol
CID 162391375
(R)-cyclopentyl(phenyl)methanol
CID 38988779
(S)-cyclopentyl(phenyl)methanol
CID 36691435

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[hydroxy(phenyl)methyl]-2-methylcyclohexan-1-one?
The IUPAC name of 2,6-bis[hydroxy(phenyl)methyl]-2-methylcyclohexan-1-one (CID 10853441) is 2,6-bis[hydroxy(phenyl)methyl]-2-methylcyclohexan-1-one.
What is the SMILES notation for 2,6-bis[hydroxy(phenyl)methyl]-2-methylcyclohexan-1-one?
The canonical SMILES for 2,6-bis[hydroxy(phenyl)methyl]-2-methylcyclohexan-1-one is CC1(C(O)c2ccccc2)CCCC(C(O)c2ccccc2)C1=O.
What is the InChIKey of 2,6-bis[hydroxy(phenyl)methyl]-2-methylcyclohexan-1-one?
The InChIKey is JFLIUJGVJMODMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O3/c1-21(19(23)16-11-6-3-7-12-16)14-8-13-17(20(21)24)18(22)15-9-4-2-5-10-15/h2-7,9-12,17-19,22-23H,8,13-14H2,1H3.
What are the key properties of 2,6-bis[hydroxy(phenyl)methyl]-2-methylcyclohexan-1-one?
2,6-bis[hydroxy(phenyl)methyl]-2-methylcyclohexan-1-one has a molecular weight of 324.42 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[hydroxy(phenyl)methyl]-2-methylcyclohexan-1-one is sourced from PubChem (CID 10853441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).