5-butan-2-ylbenzene-1,2,4-triol

C10H14O3 — CID 22895392

IUPAC5-butan-2-ylbenzene-1,2,4-triol
SMILESCCC(C)c1cc(O)c(O)cc1O
InChIInChI=1S/C10H14O3/c1-3-6(2)7-4-9(12)10(13)5-8(7)11/h4-6,11-13H,3H2,1-2H3
InChIKeyVWPGJXGSHIWSSB-UHFFFAOYSA-N
MW182.22 g/mol
LogP2.32
Rot. Bonds2

About 5-butan-2-ylbenzene-1,2,4-triol

5-butan-2-ylbenzene-1,2,4-triol (PubChem CID 22895392) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 5-butan-2-ylbenzene-1,2,4-triol.

Molecular Properties

Compound Name5-butan-2-ylbenzene-1,2,4-triol
PubChem CID22895392
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name5-butan-2-ylbenzene-1,2,4-triol
SMILESCCC(C)c1cc(O)c(O)cc1O
InChIInChI=1S/C10H14O3/c1-3-6(2)7-4-9(12)10(13)5-8(7)11/h4-6,11-13H,3H2,1-2H3
InChIKeyVWPGJXGSHIWSSB-UHFFFAOYSA-N
XLogP2.32
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 52.32
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'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

2,3,4,5-tetra(butan-2-yl)phenol
CID 21315496
5-butan-2-yl-2-[(2S)-butan-2-yl]phenol
CID 71088611
2-butan-2-yl-5-tert-butyl-4-chlorophenol
CID 118092252
4-bromo-2-butan-2-yl-5-butylphenol
CID 118092244
2-butan-2-yl-4-prop-2-enylphenol
CID 155933594
2-butan-2-ylphenol;formaldehyde
CID 66765994
5-butan-2-yl-2-tert-butyl-4-fluorophenol
CID 118092191
4-butan-2-yl-2-chloro-5-methylphenol
CID 71372422
benzene;2,3-di(butan-2-yl)phenol
CID 67178643
2-butan-2-yl-4-(4-ethoxyphenoxy)phenol
CID 21466417
4-butan-2-yl-3-methylphenol
CID 21413615
2,3,6-tri(butan-2-yl)phenol
CID 101292764

Frequently Asked Questions

What is the IUPAC name of 5-butan-2-ylbenzene-1,2,4-triol?
The IUPAC name of 5-butan-2-ylbenzene-1,2,4-triol (CID 22895392) is 5-butan-2-ylbenzene-1,2,4-triol.
What is the SMILES notation for 5-butan-2-ylbenzene-1,2,4-triol?
The canonical SMILES for 5-butan-2-ylbenzene-1,2,4-triol is CCC(C)c1cc(O)c(O)cc1O.
What is the InChIKey of 5-butan-2-ylbenzene-1,2,4-triol?
The InChIKey is VWPGJXGSHIWSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-3-6(2)7-4-9(12)10(13)5-8(7)11/h4-6,11-13H,3H2,1-2H3.
What are the key properties of 5-butan-2-ylbenzene-1,2,4-triol?
5-butan-2-ylbenzene-1,2,4-triol has a molecular weight of 182.22 g/mol, XLogP of 2.32, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-ylbenzene-1,2,4-triol is sourced from PubChem (CID 22895392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).