3-propan-2-ylphenol

C9H12O — CID 12059

IUPAC3-propan-2-ylphenol
SMILESCC(C)c1cccc(O)c1
InChIInChI=1S/C9H12O/c1-7(2)8-4-3-5-9(10)6-8/h3-7,10H,1-2H3
InChIKeyVLJSLTNSFSOYQR-UHFFFAOYSA-N
MW136.19 g/mol
LogP2.52
Rot. Bonds1

About 3-propan-2-ylphenol

3-propan-2-ylphenol (PubChem CID 12059) has the molecular formula C9H12O and a molecular weight of 136.19 g/mol. Its IUPAC name is 3-propan-2-ylphenol.

Molecular Properties

Compound Name3-propan-2-ylphenol
PubChem CID12059
Molecular FormulaC9H12O
Molecular Weight136.19 g/mol
Exact Mass136.09
IUPAC Name3-propan-2-ylphenol
SMILESCC(C)c1cccc(O)c1
InChIInChI=1S/C9H12O/c1-7(2)8-4-3-5-9(10)6-8/h3-7,10H,1-2H3
InChIKeyVLJSLTNSFSOYQR-UHFFFAOYSA-N
XLogP2.52
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.19
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-tert-Pentylphenol
CID 6643
P-Cresol
CID 2879
Thymol
CID 6989
Diethylstilbestrol
CID 448537
O-Cresol
CID 335
M-Cresol
CID 342
Bisphenol A
CID 6623
2,4-Dimethylphenol
CID 7771
2-Naphthol
CID 8663
2-Phenyl-2-propanol
CID 12053
Tert-Butylhydroquinone
CID 16043
Dienestrol
CID 667476

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-ylphenol?
The IUPAC name of 3-propan-2-ylphenol (CID 12059) is 3-propan-2-ylphenol.
What is the SMILES notation for 3-propan-2-ylphenol?
The canonical SMILES for 3-propan-2-ylphenol is CC(C)c1cccc(O)c1.
What is the InChIKey of 3-propan-2-ylphenol?
The InChIKey is VLJSLTNSFSOYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O/c1-7(2)8-4-3-5-9(10)6-8/h3-7,10H,1-2H3.
What are the key properties of 3-propan-2-ylphenol?
3-propan-2-ylphenol has a molecular weight of 136.19 g/mol, XLogP of 2.52, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-ylphenol is sourced from PubChem (CID 12059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).