4-butylbenzene-1,2-diol;phenol

C16H20O3 — CID 170169190

IUPAC4-butylbenzene-1,2-diol;phenol
SMILESCCCCc1ccc(O)c(O)c1.Oc1ccccc1
InChIInChI=1S/C10H14O2.C6H6O/c1-2-3-4-8-5-6-9(11)10(12)7-8;7-6-4-2-1-3-5-6/h5-7,11-12H,2-4H2,1H3;1-5,7H
InChIKeyFSKYTIKEHRIKRJ-UHFFFAOYSA-N
MW260.33 g/mol
LogP3.83
Rot. Bonds3

About 4-butylbenzene-1,2-diol;phenol

4-butylbenzene-1,2-diol;phenol (PubChem CID 170169190) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is 4-butylbenzene-1,2-diol;phenol.

Molecular Properties

Compound Name4-butylbenzene-1,2-diol;phenol
PubChem CID170169190
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name4-butylbenzene-1,2-diol;phenol
SMILESCCCCc1ccc(O)c(O)c1.Oc1ccccc1
InChIInChI=1S/C10H14O2.C6H6O/c1-2-3-4-8-5-6-9(11)10(12)7-8;7-6-4-2-1-3-5-6/h5-7,11-12H,2-4H2,1H3;1-5,7H
InChIKeyFSKYTIKEHRIKRJ-UHFFFAOYSA-N
XLogP3.83
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-butylphenol;phenol;4-propylphenol
CID 157420199
4-(4-phenylbutyl)benzene-1,2-diol
CID 15135539
1-butyl-4-methylbenzene;phenol
CID 174834955
4-(10-phenyldecyl)benzene-1,2-diol
CID 14057488
4-hexyl-2-(2-hydroxyphenyl)phenol
CID 139699928
2-benzyl-5-pentadecylphenol
CID 10938093
dodecylbenzene;phenol
CID 159734519
4-butyl-2-methylphenol
CID 10964856
azane;4-propylbenzene-1,2-diol;hydrobromide
CID 18923739
4-pentyl-2-phenylphenol
CID 154147556
4-butylphenol;tungsten
CID 174758928
dodecane;phenol
CID 157210063

Frequently Asked Questions

What is the IUPAC name of 4-butylbenzene-1,2-diol;phenol?
The IUPAC name of 4-butylbenzene-1,2-diol;phenol (CID 170169190) is 4-butylbenzene-1,2-diol;phenol.
What is the SMILES notation for 4-butylbenzene-1,2-diol;phenol?
The canonical SMILES for 4-butylbenzene-1,2-diol;phenol is CCCCc1ccc(O)c(O)c1.Oc1ccccc1.
What is the InChIKey of 4-butylbenzene-1,2-diol;phenol?
The InChIKey is FSKYTIKEHRIKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2.C6H6O/c1-2-3-4-8-5-6-9(11)10(12)7-8;7-6-4-2-1-3-5-6/h5-7,11-12H,2-4H2,1H3;1-5,7H.
What are the key properties of 4-butylbenzene-1,2-diol;phenol?
4-butylbenzene-1,2-diol;phenol has a molecular weight of 260.33 g/mol, XLogP of 3.83, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylbenzene-1,2-diol;phenol is sourced from PubChem (CID 170169190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).