5-(1-phenylbutyl)benzene-1,3-diol

C16H18O2 — CID 151074904

IUPAC5-(1-phenylbutyl)benzene-1,3-diol
SMILESCCCC(c1ccccc1)c1cc(O)cc(O)c1
InChIInChI=1S/C16H18O2/c1-2-6-16(12-7-4-3-5-8-12)13-9-14(17)11-15(18)10-13/h3-5,7-11,16-18H,2,6H2,1H3
InChIKeyMIXFDIWDWXNIJL-UHFFFAOYSA-N
MW242.32 g/mol
LogP4.03
Rot. Bonds4

About 5-(1-phenylbutyl)benzene-1,3-diol

5-(1-phenylbutyl)benzene-1,3-diol (PubChem CID 151074904) has the molecular formula C16H18O2 and a molecular weight of 242.32 g/mol. Its IUPAC name is 5-(1-phenylbutyl)benzene-1,3-diol.

Molecular Properties

Compound Name5-(1-phenylbutyl)benzene-1,3-diol
PubChem CID151074904
Molecular FormulaC16H18O2
Molecular Weight242.32 g/mol
Exact Mass242.13
IUPAC Name5-(1-phenylbutyl)benzene-1,3-diol
SMILESCCCC(c1ccccc1)c1cc(O)cc(O)c1
InChIInChI=1S/C16H18O2/c1-2-6-16(12-7-4-3-5-8-12)13-9-14(17)11-15(18)10-13/h3-5,7-11,16-18H,2,6H2,1H3
InChIKeyMIXFDIWDWXNIJL-UHFFFAOYSA-N
XLogP4.03
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-(1-phenylbutyl)phenyl]ethanol
CID 166439052
4-[1-(4-hydroxy-3,5-dimethylphenyl)butyl]-2,6-dimethylphenol
CID 15570439
1-(chloromethyl)-4-(1-phenylbutyl)benzene
CID 22408251
5-[(1S)-1-aminobutyl]benzene-1,3-diol;hydrochloride
CID 171219418
pentan-2-ylbenzene
CID 17627
1-[1-(3,5-dimethylphenyl)butyl]-3,5-dimethylbenzene
CID 19990134
2-(1-phenylbutyl)benzoic acid
CID 118163861
3-octan-4-ylphenol
CID 54137408
1,1-diphenylhexan-3-ylbenzene
CID 57087261
1-phenyl-2-propylpentan-1-ol
CID 82987900
6,6-diphenylhexan-3-ol
CID 57258566
1-phenylbutylsilane
CID 173332415

Frequently Asked Questions

What is the IUPAC name of 5-(1-phenylbutyl)benzene-1,3-diol?
The IUPAC name of 5-(1-phenylbutyl)benzene-1,3-diol (CID 151074904) is 5-(1-phenylbutyl)benzene-1,3-diol.
What is the SMILES notation for 5-(1-phenylbutyl)benzene-1,3-diol?
The canonical SMILES for 5-(1-phenylbutyl)benzene-1,3-diol is CCCC(c1ccccc1)c1cc(O)cc(O)c1.
What is the InChIKey of 5-(1-phenylbutyl)benzene-1,3-diol?
The InChIKey is MIXFDIWDWXNIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O2/c1-2-6-16(12-7-4-3-5-8-12)13-9-14(17)11-15(18)10-13/h3-5,7-11,16-18H,2,6H2,1H3.
What are the key properties of 5-(1-phenylbutyl)benzene-1,3-diol?
5-(1-phenylbutyl)benzene-1,3-diol has a molecular weight of 242.32 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-phenylbutyl)benzene-1,3-diol is sourced from PubChem (CID 151074904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).