3-(4-pentylphenyl)benzene-1,2-diol

C17H20O2 — CID 70366115

IUPAC3-(4-pentylphenyl)benzene-1,2-diol
SMILESCCCCCc1ccc(-c2cccc(O)c2O)cc1
InChIInChI=1S/C17H20O2/c1-2-3-4-6-13-9-11-14(12-10-13)15-7-5-8-16(18)17(15)19/h5,7-12,18-19H,2-4,6H2,1H3
InChIKeyVOFMJSCCPYAUPX-UHFFFAOYSA-N
MW256.34 g/mol
LogP4.50
Rot. Bonds5

About 3-(4-pentylphenyl)benzene-1,2-diol

3-(4-pentylphenyl)benzene-1,2-diol (PubChem CID 70366115) has the molecular formula C17H20O2 and a molecular weight of 256.34 g/mol. Its IUPAC name is 3-(4-pentylphenyl)benzene-1,2-diol.

Molecular Properties

Compound Name3-(4-pentylphenyl)benzene-1,2-diol
PubChem CID70366115
Molecular FormulaC17H20O2
Molecular Weight256.34 g/mol
Exact Mass256.15
IUPAC Name3-(4-pentylphenyl)benzene-1,2-diol
SMILESCCCCCc1ccc(-c2cccc(O)c2O)cc1
InChIInChI=1S/C17H20O2/c1-2-3-4-6-13-9-11-14(12-10-13)15-7-5-8-16(18)17(15)19/h5,7-12,18-19H,2-4,6H2,1H3
InChIKeyVOFMJSCCPYAUPX-UHFFFAOYSA-N
XLogP4.50
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 54.50
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

1-hexyl-4-(2-phenylphenyl)benzene;sulfane
CID 158588704
3-[4-(4-pentylphenyl)phenyl]propan-1-ol
CID 86125819
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
1-iodo-2-(4-octylphenyl)benzene
CID 87323299
2-bromo-6-(4-propylphenyl)phenol
CID 162716525
4-[2-(4-pentylphenyl)phenyl]benzoic acid
CID 139608159
2-(3-fluorocyclohexyl)-6-(4-pentylphenyl)phenol
CID 141212068
4-pentyl-2-phenylphenol
CID 154147556
[5-(4-butylphenyl)naphthalen-1-yl]methanol
CID 154221033
1,2-dimethoxy-3-(4-pentylphenyl)benzene
CID 175313159
2-(4-octylphenyl)benzoic acid
CID 23035037
1,3,5-tris(4-phenylphenyl)-2,4,6-tris(4-tetradecylphenyl)benzene
CID 132609480

Frequently Asked Questions

What is the IUPAC name of 3-(4-pentylphenyl)benzene-1,2-diol?
The IUPAC name of 3-(4-pentylphenyl)benzene-1,2-diol (CID 70366115) is 3-(4-pentylphenyl)benzene-1,2-diol.
What is the SMILES notation for 3-(4-pentylphenyl)benzene-1,2-diol?
The canonical SMILES for 3-(4-pentylphenyl)benzene-1,2-diol is CCCCCc1ccc(-c2cccc(O)c2O)cc1.
What is the InChIKey of 3-(4-pentylphenyl)benzene-1,2-diol?
The InChIKey is VOFMJSCCPYAUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O2/c1-2-3-4-6-13-9-11-14(12-10-13)15-7-5-8-16(18)17(15)19/h5,7-12,18-19H,2-4,6H2,1H3.
What are the key properties of 3-(4-pentylphenyl)benzene-1,2-diol?
3-(4-pentylphenyl)benzene-1,2-diol has a molecular weight of 256.34 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-pentylphenyl)benzene-1,2-diol is sourced from PubChem (CID 70366115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).