2-propan-2-ylbenzene-1,3-diol

C9H12O2 — CID 3017362

IUPAC2-propan-2-ylbenzene-1,3-diol
SMILESCC(C)c1c(O)cccc1O
InChIInChI=1S/C9H12O2/c1-6(2)9-7(10)4-3-5-8(9)11/h3-6,10-11H,1-2H3
InChIKeySYTPDTSSCRKIMF-UHFFFAOYSA-N
MW152.19 g/mol
LogP2.22
Rot. Bonds1

About 2-propan-2-ylbenzene-1,3-diol

2-propan-2-ylbenzene-1,3-diol (PubChem CID 3017362) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 2-propan-2-ylbenzene-1,3-diol.

Molecular Properties

Compound Name2-propan-2-ylbenzene-1,3-diol
PubChem CID3017362
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name2-propan-2-ylbenzene-1,3-diol
SMILESCC(C)c1c(O)cccc1O
InChIInChI=1S/C9H12O2/c1-6(2)9-7(10)4-3-5-8(9)11/h3-6,10-11H,1-2H3
InChIKeySYTPDTSSCRKIMF-UHFFFAOYSA-N
XLogP2.22
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-ylbenzene-1,3-diol?
The IUPAC name of 2-propan-2-ylbenzene-1,3-diol (CID 3017362) is 2-propan-2-ylbenzene-1,3-diol.
What is the SMILES notation for 2-propan-2-ylbenzene-1,3-diol?
The canonical SMILES for 2-propan-2-ylbenzene-1,3-diol is CC(C)c1c(O)cccc1O.
What is the InChIKey of 2-propan-2-ylbenzene-1,3-diol?
The InChIKey is SYTPDTSSCRKIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-6(2)9-7(10)4-3-5-8(9)11/h3-6,10-11H,1-2H3.
What are the key properties of 2-propan-2-ylbenzene-1,3-diol?
2-propan-2-ylbenzene-1,3-diol has a molecular weight of 152.19 g/mol, XLogP of 2.22, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-ylbenzene-1,3-diol is sourced from PubChem (CID 3017362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).