1-[3,5-dimethyl-2-[(4-methylphenyl)methoxy]phenyl]-2,2-dimethylpropan-1-ol

C21H28O2 — CID 171366731

IUPAC1-[3,5-dimethyl-2-[(4-methylphenyl)methoxy]phenyl]-2,2-dimethylpropan-1-ol
SMILESCc1ccc(COc2c(C)cc(C)cc2C(O)C(C)(C)C)cc1
InChIInChI=1S/C21H28O2/c1-14-7-9-17(10-8-14)13-23-19-16(3)11-15(2)12-18(19)20(22)21(4,5)6/h7-12,20,22H,13H2,1-6H3
InChIKeyCMODLJWGOUNFSB-UHFFFAOYSA-N
MW312.45 g/mol
LogP5.27
Rot. Bonds4

About 1-[3,5-dimethyl-2-[(4-methylphenyl)methoxy]phenyl]-2,2-dimethylpropan-1-ol

1-[3,5-dimethyl-2-[(4-methylphenyl)methoxy]phenyl]-2,2-dimethylpropan-1-ol (PubChem CID 171366731) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is 1-[3,5-dimethyl-2-[(4-methylphenyl)methoxy]phenyl]-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name1-[3,5-dimethyl-2-[(4-methylphenyl)methoxy]phenyl]-2,2-dimethylpropan-1-ol
PubChem CID171366731
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name1-[3,5-dimethyl-2-[(4-methylphenyl)methoxy]phenyl]-2,2-dimethylpropan-1-ol
SMILESCc1ccc(COc2c(C)cc(C)cc2C(O)C(C)(C)C)cc1
InChIInChI=1S/C21H28O2/c1-14-7-9-17(10-8-14)13-23-19-16(3)11-15(2)12-18(19)20(22)21(4,5)6/h7-12,20,22H,13H2,1-6H3
InChIKeyCMODLJWGOUNFSB-UHFFFAOYSA-N
XLogP5.27
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.45
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,4-dimethylphenyl)-2,2-dimethylpropan-1-ol
CID 15732089
2-[1-(3,5-dimethyl-2-phenylmethoxyphenyl)ethyl]-4,6-dimethylphenol
CID 58819703
1-(1-isocyanoethyl)-3,5-dimethyl-2-phenylmethoxybenzene
CID 5038201
3,5-dimethyl-4-[(4-methylphenyl)methoxy]benzonitrile
CID 65472094
methyl 3,5-dimethyl-4-[(4-methylphenyl)methoxy]benzoate
CID 99965462
1-ethyl-3,5-dimethyl-2-phenylmethoxybenzene
CID 142077651
1-[2-[2-(3,5-dimethyl-2-phenylmethoxyphenyl)butan-2-ylphosphanyl]phenyl]ethanol
CID 70807417
5,11,17,23,29,35-hexatert-butyl-39,42-bis[(4-methylphenyl)methoxy]heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27,29,31(38),33(37),34-octadecaene-37,38,40,41-tetrol
CID 14958026
1-[3-methyl-4-[(4-methylphenyl)methoxy]phenyl]ethanol
CID 82089007
1-fluoro-3,5-dimethyl-2-phenylmethoxybenzene
CID 90166919
1-(3,5-dimethyl-2-phenylmethoxyphenyl)ethanone
CID 70039438
1-[5-methyl-2-[(4-methylphenyl)methoxy]phenyl]ethanamine
CID 43505054

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dimethyl-2-[(4-methylphenyl)methoxy]phenyl]-2,2-dimethylpropan-1-ol?
The IUPAC name of 1-[3,5-dimethyl-2-[(4-methylphenyl)methoxy]phenyl]-2,2-dimethylpropan-1-ol (CID 171366731) is 1-[3,5-dimethyl-2-[(4-methylphenyl)methoxy]phenyl]-2,2-dimethylpropan-1-ol.
What is the SMILES notation for 1-[3,5-dimethyl-2-[(4-methylphenyl)methoxy]phenyl]-2,2-dimethylpropan-1-ol?
The canonical SMILES for 1-[3,5-dimethyl-2-[(4-methylphenyl)methoxy]phenyl]-2,2-dimethylpropan-1-ol is Cc1ccc(COc2c(C)cc(C)cc2C(O)C(C)(C)C)cc1.
What is the InChIKey of 1-[3,5-dimethyl-2-[(4-methylphenyl)methoxy]phenyl]-2,2-dimethylpropan-1-ol?
The InChIKey is CMODLJWGOUNFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O2/c1-14-7-9-17(10-8-14)13-23-19-16(3)11-15(2)12-18(19)20(22)21(4,5)6/h7-12,20,22H,13H2,1-6H3.
What are the key properties of 1-[3,5-dimethyl-2-[(4-methylphenyl)methoxy]phenyl]-2,2-dimethylpropan-1-ol?
1-[3,5-dimethyl-2-[(4-methylphenyl)methoxy]phenyl]-2,2-dimethylpropan-1-ol has a molecular weight of 312.45 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dimethyl-2-[(4-methylphenyl)methoxy]phenyl]-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 171366731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).