4-(4-phenylbutyl)benzene-1,2-diol

C16H18O2 — CID 15135539

IUPAC4-(4-phenylbutyl)benzene-1,2-diol
SMILESOc1ccc(CCCCc2ccccc2)cc1O
InChIInChI=1S/C16H18O2/c17-15-11-10-14(12-16(15)18)9-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,10-12,17-18H,4-5,8-9H2
InChIKeyPEMMCHVJDAVCMU-UHFFFAOYSA-N
MW242.32 g/mol
LogP3.66
Rot. Bonds5

About 4-(4-phenylbutyl)benzene-1,2-diol

4-(4-phenylbutyl)benzene-1,2-diol (PubChem CID 15135539) has the molecular formula C16H18O2 and a molecular weight of 242.32 g/mol. Its IUPAC name is 4-(4-phenylbutyl)benzene-1,2-diol.

Molecular Properties

Compound Name4-(4-phenylbutyl)benzene-1,2-diol
PubChem CID15135539
Molecular FormulaC16H18O2
Molecular Weight242.32 g/mol
Exact Mass242.13
IUPAC Name4-(4-phenylbutyl)benzene-1,2-diol
SMILESOc1ccc(CCCCc2ccccc2)cc1O
InChIInChI=1S/C16H18O2/c17-15-11-10-14(12-16(15)18)9-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,10-12,17-18H,4-5,8-9H2
InChIKeyPEMMCHVJDAVCMU-UHFFFAOYSA-N
XLogP3.66
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-(10-phenyldecyl)benzene-1,2-diol
CID 14057488
4-butylbenzene-1,2-diol;phenol
CID 170169190
2-hydroxy-5-(4-phenylbutyl)benzaldehyde
CID 166610719
2-[(3,4-dihydroxyphenyl)methyl]-8-phenyloctanoic acid
CID 137376047
4-phenylbutylbenzene
CID 141301927
4-[4-(3,4-dihydroxyphenyl)-4-phenylbutyl]benzene-1,2-diol
CID 57182944
4-[6-(4-hydroxy-3-phenylphenyl)hexyl]-2-phenylphenol
CID 139679162
4-[9-(4-hydroxy-3-phenylphenyl)nonyl]-2-phenylphenol
CID 70422254
4-[2-[3-[2-(2-phenylethylamino)ethoxy]propylamino]ethyl]benzene-1,2-diol
CID 19860198
hafnium;4-phenylbutylbenzene
CID 175889972
1,4-bis(3-phenylpropyl)benzene
CID 59467322
methane;4-phenylbutylbenzene
CID 173386802

Frequently Asked Questions

What is the IUPAC name of 4-(4-phenylbutyl)benzene-1,2-diol?
The IUPAC name of 4-(4-phenylbutyl)benzene-1,2-diol (CID 15135539) is 4-(4-phenylbutyl)benzene-1,2-diol.
What is the SMILES notation for 4-(4-phenylbutyl)benzene-1,2-diol?
The canonical SMILES for 4-(4-phenylbutyl)benzene-1,2-diol is Oc1ccc(CCCCc2ccccc2)cc1O.
What is the InChIKey of 4-(4-phenylbutyl)benzene-1,2-diol?
The InChIKey is PEMMCHVJDAVCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O2/c17-15-11-10-14(12-16(15)18)9-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,10-12,17-18H,4-5,8-9H2.
What are the key properties of 4-(4-phenylbutyl)benzene-1,2-diol?
4-(4-phenylbutyl)benzene-1,2-diol has a molecular weight of 242.32 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-phenylbutyl)benzene-1,2-diol is sourced from PubChem (CID 15135539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).