3-butan-2-yl-6-propan-2-ylbenzene-1,2-diol

C13H20O2 — CID 146417092

IUPAC3-butan-2-yl-6-propan-2-ylbenzene-1,2-diol
SMILESCCC(C)c1ccc(C(C)C)c(O)c1O
InChIInChI=1S/C13H20O2/c1-5-9(4)11-7-6-10(8(2)3)12(14)13(11)15/h6-9,14-15H,5H2,1-4H3
InChIKeyFNZYSNHMPQFSGN-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.73
Rot. Bonds3

About 3-butan-2-yl-6-propan-2-ylbenzene-1,2-diol

3-butan-2-yl-6-propan-2-ylbenzene-1,2-diol (PubChem CID 146417092) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 3-butan-2-yl-6-propan-2-ylbenzene-1,2-diol.

Molecular Properties

Compound Name3-butan-2-yl-6-propan-2-ylbenzene-1,2-diol
PubChem CID146417092
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name3-butan-2-yl-6-propan-2-ylbenzene-1,2-diol
SMILESCCC(C)c1ccc(C(C)C)c(O)c1O
InChIInChI=1S/C13H20O2/c1-5-9(4)11-7-6-10(8(2)3)12(14)13(11)15/h6-9,14-15H,5H2,1-4H3
InChIKeyFNZYSNHMPQFSGN-UHFFFAOYSA-N
XLogP3.73
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2,3,6-tri(butan-2-yl)phenol
CID 101292764
2-amino-6-butan-2-ylphenol
CID 14993637
2-butan-2-yl-6-iodophenol
CID 11242844
2-butan-2-yl-4-fluoro-6-propan-2-ylphenol
CID 25134493
1-butan-2-yl-2-propan-2-ylbenzene;ethane
CID 143715642
2-butan-2-yl-4-ethyl-1-propan-2-ylbenzene
CID 123761837
4-butan-2-yl-3-methylphenol
CID 21413615
2-ethyl-3-methyl-6-propan-2-ylphenol
CID 141031385
5-butan-2-yl-2-[(2S)-butan-2-yl]phenol
CID 71088611
3-butan-2-yl-2-hydroxybenzonitrile
CID 67236185
2-butan-2-yl-6-(trifluoromethyl)phenol
CID 10214490
2-butan-2-ylphenol;formaldehyde
CID 66765994

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-6-propan-2-ylbenzene-1,2-diol?
The IUPAC name of 3-butan-2-yl-6-propan-2-ylbenzene-1,2-diol (CID 146417092) is 3-butan-2-yl-6-propan-2-ylbenzene-1,2-diol.
What is the SMILES notation for 3-butan-2-yl-6-propan-2-ylbenzene-1,2-diol?
The canonical SMILES for 3-butan-2-yl-6-propan-2-ylbenzene-1,2-diol is CCC(C)c1ccc(C(C)C)c(O)c1O.
What is the InChIKey of 3-butan-2-yl-6-propan-2-ylbenzene-1,2-diol?
The InChIKey is FNZYSNHMPQFSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-5-9(4)11-7-6-10(8(2)3)12(14)13(11)15/h6-9,14-15H,5H2,1-4H3.
What are the key properties of 3-butan-2-yl-6-propan-2-ylbenzene-1,2-diol?
3-butan-2-yl-6-propan-2-ylbenzene-1,2-diol has a molecular weight of 208.30 g/mol, XLogP of 3.73, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-6-propan-2-ylbenzene-1,2-diol is sourced from PubChem (CID 146417092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).