4-[3-[4-(3,3-dimethylbutyl)phenyl]propyl]phenol

C21H28O — CID 58897702

IUPAC4-[3-[4-(3,3-dimethylbutyl)phenyl]propyl]phenol
SMILESCC(C)(C)CCc1ccc(CCCc2ccc(O)cc2)cc1
InChIInChI=1S/C21H28O/c1-21(2,3)16-15-19-9-7-17(8-10-19)5-4-6-18-11-13-20(22)14-12-18/h7-14,22H,4-6,15-16H2,1-3H3
InChIKeySKUWTGCUIULGFD-UHFFFAOYSA-N
MW296.45 g/mol
LogP5.55
Rot. Bonds6

About 4-[3-[4-(3,3-dimethylbutyl)phenyl]propyl]phenol

4-[3-[4-(3,3-dimethylbutyl)phenyl]propyl]phenol (PubChem CID 58897702) has the molecular formula C21H28O and a molecular weight of 296.45 g/mol. Its IUPAC name is 4-[3-[4-(3,3-dimethylbutyl)phenyl]propyl]phenol.

Molecular Properties

Compound Name4-[3-[4-(3,3-dimethylbutyl)phenyl]propyl]phenol
PubChem CID58897702
Molecular FormulaC21H28O
Molecular Weight296.45 g/mol
Exact Mass296.21
IUPAC Name4-[3-[4-(3,3-dimethylbutyl)phenyl]propyl]phenol
SMILESCC(C)(C)CCc1ccc(CCCc2ccc(O)cc2)cc1
InChIInChI=1S/C21H28O/c1-21(2,3)16-15-19-9-7-17(8-10-19)5-4-6-18-11-13-20(22)14-12-18/h7-14,22H,4-6,15-16H2,1-3H3
InChIKeySKUWTGCUIULGFD-UHFFFAOYSA-N
XLogP5.55
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.45
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-(4,4-dimethylpentyl)phenol
CID 20692467
4-(3,3-difluorobutyl)phenol
CID 84660566
4-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]phenol
CID 71156678
ethane;4-[3-[4-[4-[3-(4-hydroxyphenyl)propyl]phenyl]phenyl]propyl]phenol
CID 91387150
4-[11-(4-hydroxyphenyl)undecyl]phenol
CID 23191182
4-(5,5-dimethyloctyl)phenol
CID 175139014
1,4-bis(10,10-dimethylundecyl)benzene
CID 151982772
4-[3-[(2-methylpropan-2-yl)oxy]propyl]phenol
CID 86258794
4-[3-[[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]-dimethylsilyl]propyl]phenol
CID 54288715
4-butylphenol;tungsten
CID 174758928
calcium;hydride;4-tetradecylphenol
CID 174582359
calcium;hydride;4-octylphenol
CID 173256756

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(3,3-dimethylbutyl)phenyl]propyl]phenol?
The IUPAC name of 4-[3-[4-(3,3-dimethylbutyl)phenyl]propyl]phenol (CID 58897702) is 4-[3-[4-(3,3-dimethylbutyl)phenyl]propyl]phenol.
What is the SMILES notation for 4-[3-[4-(3,3-dimethylbutyl)phenyl]propyl]phenol?
The canonical SMILES for 4-[3-[4-(3,3-dimethylbutyl)phenyl]propyl]phenol is CC(C)(C)CCc1ccc(CCCc2ccc(O)cc2)cc1.
What is the InChIKey of 4-[3-[4-(3,3-dimethylbutyl)phenyl]propyl]phenol?
The InChIKey is SKUWTGCUIULGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O/c1-21(2,3)16-15-19-9-7-17(8-10-19)5-4-6-18-11-13-20(22)14-12-18/h7-14,22H,4-6,15-16H2,1-3H3.
What are the key properties of 4-[3-[4-(3,3-dimethylbutyl)phenyl]propyl]phenol?
4-[3-[4-(3,3-dimethylbutyl)phenyl]propyl]phenol has a molecular weight of 296.45 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(3,3-dimethylbutyl)phenyl]propyl]phenol is sourced from PubChem (CID 58897702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).